5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one

C24H21F3N6O — CID 175681997

IUPAC5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one
SMILESCc1nc2n3c(c(-c4ccc(=O)[nH]c4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3
InChIInChI=1S/C24H21F3N6O/c1-12(15-4-3-5-16(20(15)25)21(26)27)30-22-18-10-17(14-6-7-19(34)29-11-14)23-28-8-9-33(23)24(18)32-13(2)31-22/h3-7,10-12,21,28H,8-9H2,1-2H3,(H,29,34)/b30-22-/t12-/m1/s1
InChIKeyZKSOHEUKRSOEMQ-FCUFBNCXSA-N
MW466.47 g/mol
LogP4.21
Rot. Bonds4

About 5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one

5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one (PubChem CID 175681997) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one
PubChem CID175681997
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one
SMILESCc1nc2n3c(c(-c4ccc(=O)[nH]c4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3
InChIInChI=1S/C24H21F3N6O/c1-12(15-4-3-5-16(20(15)25)21(26)27)30-22-18-10-17(14-6-7-19(34)29-11-14)23-28-8-9-33(23)24(18)32-13(2)31-22/h3-7,10-12,21,28H,8-9H2,1-2H3,(H,29,34)/b30-22-/t12-/m1/s1
InChIKeyZKSOHEUKRSOEMQ-FCUFBNCXSA-N
XLogP4.21
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

US10829487, Example I-10
CID 138750568
US10829487, Example I-52
CID 138750573
US10829487, Example I-87
CID 138750586
US10829487, Example I-98
CID 138750593
US10829487, Example I-82
CID 138750599
US10829487, Example I-110
CID 138750607
US10829487, Example I-155
CID 138750610
US10829487, Example I-54
CID 138750766
US10829487, Example I-4
CID 138750772
US10829487, Example I-29
CID 138750774
US10829487, Example I-12
CID 138750775
US10829487, Example I-13
CID 138750787

Frequently Asked Questions

What is the IUPAC name of 5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one (CID 175681997) is 5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one is Cc1nc2n3c(c(-c4ccc(=O)[nH]c4)cc-2/c(=N/[C@H](C)c2cccc(C(F)F)c2F)n1)NCC3.
What is the InChIKey of 5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one?
The InChIKey is ZKSOHEUKRSOEMQ-FCUFBNCXSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-12(15-4-3-5-16(20(15)25)21(26)27)30-22-18-10-17(14-6-7-19(34)29-11-14)23-28-8-9-33(23)24(18)32-13(2)31-22/h3-7,10-12,21,28H,8-9H2,1-2H3,(H,29,34)/b30-22-/t12-/m1/s1.
What are the key properties of 5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one?
5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one has a molecular weight of 466.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1H-pyridin-2-one is sourced from PubChem (CID 175681997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).