3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine

C54H54Cl2F6N16O8 — CID 160976469

IUPAC3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine
SMILESFC1(F)CCNC1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCC(F)(F)C3)cc12.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C27H27ClF3N7O4.C23H20ClFN8O4.C4H7F2N/c28-19-3-1-2-15(23(19)29)11-33-21(39)12-37(17-5-6-17)22(40)13-38-20-7-4-16(10-18(20)24(35-38)25(32)41)34-26(42)36-9-8-27(30,31)14-36;24-16-3-1-2-13(20(16)25)9-28-18(34)10-32(14-5-6-14)19(35)11-33-17-7-4-12(23(37)29-31-27)8-15(17)21(30-33)22(26)36;5-4(6)1-2-7-3-4/h1-4,7,10,17H,5-6,8-9,11-14H2,(H2,32,41)(H,33,39)(H,34,42);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);7H,1-3H2
InChIKeySYXZXSUVEGMRDJ-UHFFFAOYSA-N
MW1240.02 g/mol
LogP6.41
Rot. Bonds18

About 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine

3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine (PubChem CID 160976469) has the molecular formula C54H54Cl2F6N16O8 and a molecular weight of 1240.02 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine.

Molecular Properties

Compound Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine
PubChem CID160976469
Molecular FormulaC54H54Cl2F6N16O8
Molecular Weight1240.02 g/mol
Exact Mass1238.36
IUPAC Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine
SMILESFC1(F)CCNC1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCC(F)(F)C3)cc12.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C27H27ClF3N7O4.C23H20ClFN8O4.C4H7F2N/c28-19-3-1-2-15(23(19)29)11-33-21(39)12-37(17-5-6-17)22(40)13-38-20-7-4-16(10-18(20)24(35-38)25(32)41)34-26(42)36-9-8-27(30,31)14-36;24-16-3-1-2-13(20(16)25)9-28-18(34)10-32(14-5-6-14)19(35)11-33-17-7-4-12(23(37)29-31-27)8-15(17)21(30-33)22(26)36;5-4(6)1-2-7-3-4/h1-4,7,10,17H,5-6,8-9,11-14H2,(H2,32,41)(H,33,39)(H,34,42);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);7H,1-3H2
InChIKeySYXZXSUVEGMRDJ-UHFFFAOYSA-N
XLogP6.41
TPSA330.84 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001240.02
LogP ≤ 56.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(Tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299683
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide
CID 130299863
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide
CID 130299987
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazole-3-carboxamide
CID 130300006
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide
CID 130300248
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
CID 130300256
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(4-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide
CID 130300317
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide
CID 118322359
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
CID 118322370
1-(2-((1R,3S,5R)-3-(2'-chloro-2-fluorobiphenyl-3-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-(3,3-difluoropiperidine-1-carboxamido)-1H-indazole-3-carboxamide
CID 118322423
1-(2-((2S,4R)-2-(2'-chloro-2-fluorobiphenyl-3-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(3,3-difluoropiperidine-1-carboxamido)-1H-indazole-3-carboxamide
CID 118322436
5-(Benzylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299562

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine?
The IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine (CID 160976469) is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine.
What is the SMILES notation for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine?
The canonical SMILES for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine is FC1(F)CCNC1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCC(F)(F)C3)cc12.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1.
What is the InChIKey of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine?
The InChIKey is SYXZXSUVEGMRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N7O4.C23H20ClFN8O4.C4H7F2N/c28-19-3-1-2-15(23(19)29)11-33-21(39)12-37(17-5-6-17)22(40)13-38-20-7-4-16(10-18(20)24(35-38)25(32)41)34-26(42)36-9-8-27(30,31)14-36;24-16-3-1-2-13(20(16)25)9-28-18(34)10-32(14-5-6-14)19(35)11-33-17-7-4-12(23(37)29-31-27)8-15(17)21(30-33)22(26)36;5-4(6)1-2-7-3-4/h1-4,7,10,17H,5-6,8-9,11-14H2,(H2,32,41)(H,33,39)(H,34,42);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);7H,1-3H2.
What are the key properties of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine?
3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine has a molecular weight of 1240.02 g/mol, XLogP of 6.41, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropyrrolidine is sourced from PubChem (CID 160976469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).