[1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine

C91H89Cl4F7N21O2P — CID 158649582

IUPAC[1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine
SMILESCP(C)(=O)c1ccc(Nc2cnc3c(n2)N(Cc2cccnc2Cl)CCC3)cn1.Cc1c(-c2ccc(-n3cccc3CN)nc2)cnc2c1N(Cc1c(F)ccc(F)c1Cl)CCCC2.FC(F)(F)c1ccc(Cl)c(CN2CCCCc3ncc(Nc4ccc(N5CCCC5)cn4)nc32)c1.Fc1ccc(F)c(CN2CCCc3ncc(Oc4cccnc4)nc32)c1Cl
InChIInChI=1S/C27H26ClF2N5.C25H26ClF3N6.C20H22ClN6OP.C19H15ClF2N4O/c1-17-20(18-7-10-25(33-14-18)35-12-4-5-19(35)13-31)15-32-24-6-2-3-11-34(27(17)24)16-21-22(29)8-9-23(30)26(21)28;26-20-8-6-18(25(27,28)29)13-17(20)16-35-12-2-1-5-21-24(35)33-23(15-30-21)32-22-9-7-19(14-31-22)34-10-3-4-11-34;1-29(2,28)18-8-7-15(11-24-18)25-17-12-23-16-6-4-10-27(20(16)26-17)13-14-5-3-9-22-19(14)21;20-18-13(14(21)5-6-15(18)22)11-26-8-2-4-16-19(26)25-17(10-24-16)27-12-3-1-7-23-9-12/h4-5,7-10,12,14-15H,2-3,6,11,13,16,31H2,1H3;6-9,13-15H,1-5,10-12,16H2,(H,31,32,33);3,5,7-9,11-12H,4,6,10,13H2,1-2H3,(H,25,26);1,3,5-7,9-10H,2,4,8,11H2
InChIKeyIBJOPBIYBASXAT-UHFFFAOYSA-N
MW1814.63 g/mol
LogP20.62
Rot. Bonds19

About [1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine

[1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine (PubChem CID 158649582) has the molecular formula C91H89Cl4F7N21O2P and a molecular weight of 1814.63 g/mol. Its IUPAC name is [1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine.

Molecular Properties

Compound Name[1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine
PubChem CID158649582
Molecular FormulaC91H89Cl4F7N21O2P
Molecular Weight1814.63 g/mol
Exact Mass1811.59
IUPAC Name[1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine
SMILESCP(C)(=O)c1ccc(Nc2cnc3c(n2)N(Cc2cccnc2Cl)CCC3)cn1.Cc1c(-c2ccc(-n3cccc3CN)nc2)cnc2c1N(Cc1c(F)ccc(F)c1Cl)CCCC2.FC(F)(F)c1ccc(Cl)c(CN2CCCCc3ncc(Nc4ccc(N5CCCC5)cn4)nc32)c1.Fc1ccc(F)c(CN2CCCc3ncc(Oc4cccnc4)nc32)c1Cl
InChIInChI=1S/C27H26ClF2N5.C25H26ClF3N6.C20H22ClN6OP.C19H15ClF2N4O/c1-17-20(18-7-10-25(33-14-18)35-12-4-5-19(35)13-31)15-32-24-6-2-3-11-34(27(17)24)16-21-22(29)8-9-23(30)26(21)28;26-20-8-6-18(25(27,28)29)13-17(20)16-35-12-2-1-5-21-24(35)33-23(15-30-21)32-22-9-7-19(14-31-22)34-10-3-4-11-34;1-29(2,28)18-8-7-15(11-24-18)25-17-12-23-16-6-4-10-27(20(16)26-17)13-14-5-3-9-22-19(14)21;20-18-13(14(21)5-6-15(18)22)11-26-8-2-4-16-19(26)25-17(10-24-16)27-12-3-1-7-23-9-12/h4-5,7-10,12,14-15H,2-3,6,11,13,16,31H2,1H3;6-9,13-15H,1-5,10-12,16H2,(H,31,32,33);3,5,7-9,11-12H,4,6,10,13H2,1-2H3,(H,25,26);1,3,5-7,9-10H,2,4,8,11H2
InChIKeyIBJOPBIYBASXAT-UHFFFAOYSA-N
XLogP20.62
TPSA252.19 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.63
LogP ≤ 520.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine?
The IUPAC name of [1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine (CID 158649582) is [1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine.
What is the SMILES notation for [1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine?
The canonical SMILES for [1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine is CP(C)(=O)c1ccc(Nc2cnc3c(n2)N(Cc2cccnc2Cl)CCC3)cn1.Cc1c(-c2ccc(-n3cccc3CN)nc2)cnc2c1N(Cc1c(F)ccc(F)c1Cl)CCCC2.FC(F)(F)c1ccc(Cl)c(CN2CCCCc3ncc(Nc4ccc(N5CCCC5)cn4)nc32)c1.Fc1ccc(F)c(CN2CCCc3ncc(Oc4cccnc4)nc32)c1Cl.
What is the InChIKey of [1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine?
The InChIKey is IBJOPBIYBASXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5.C25H26ClF3N6.C20H22ClN6OP.C19H15ClF2N4O/c1-17-20(18-7-10-25(33-14-18)35-12-4-5-19(35)13-31)15-32-24-6-2-3-11-34(27(17)24)16-21-22(29)8-9-23(30)26(21)28;26-20-8-6-18(25(27,28)29)13-17(20)16-35-12-2-1-5-21-24(35)33-23(15-30-21)32-22-9-7-19(14-31-22)34-10-3-4-11-34;1-29(2,28)18-8-7-15(11-24-18)25-17-12-23-16-6-4-10-27(20(16)26-17)13-14-5-3-9-22-19(14)21;20-18-13(14(21)5-6-15(18)22)11-26-8-2-4-16-19(26)25-17(10-24-16)27-12-3-1-7-23-9-12/h4-5,7-10,12,14-15H,2-3,6,11,13,16,31H2,1H3;6-9,13-15H,1-5,10-12,16H2,(H,31,32,33);3,5,7-9,11-12H,4,6,10,13H2,1-2H3,(H,25,26);1,3,5-7,9-10H,2,4,8,11H2.
What are the key properties of [1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine?
[1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine has a molecular weight of 1814.63 g/mol, XLogP of 20.62, 19 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-3-yl]-2-pyridinyl]pyrrol-2-yl]methanamine;5-[(2-chloro-3,6-difluorophenyl)methyl]-3-pyridin-3-yloxy-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;5-[(2-chloro-3-pyridinyl)methyl]-N-(6-dimethylphosphoryl-3-pyridinyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-amine;5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine is sourced from PubChem (CID 158649582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).