N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C28H31F2N7O3 — CID 54580838

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCOCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H31F2N7O3/c1-40-16-19-14-32-26-22(8-7-17(15-36(19)26)20-4-2-5-21(29)24(20)30)33-27(38)35-12-9-18(10-13-35)37-23-6-3-11-31-25(23)34-28(37)39/h2-6,11,14,17-18,22H,7-10,12-13,15-16H2,1H3,(H,33,38)(H,31,34,39)/t17-,22-/m1/s1
InChIKeyDJPVYVKVYULAAE-VGOFRKELSA-N
MW551.60 g/mol
LogP4.01
Rot. Bonds5

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 54580838) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID54580838
Molecular FormulaC28H31F2N7O3
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCOCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H31F2N7O3/c1-40-16-19-14-32-26-22(8-7-17(15-36(19)26)20-4-2-5-21(29)24(20)30)33-27(38)35-12-9-18(10-13-35)37-23-6-3-11-31-25(23)34-28(37)39/h2-6,11,14,17-18,22H,7-10,12-13,15-16H2,1H3,(H,33,38)(H,31,34,39)/t17-,22-/m1/s1
InChIKeyDJPVYVKVYULAAE-VGOFRKELSA-N
XLogP4.01
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 54580838) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is COCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is DJPVYVKVYULAAE-VGOFRKELSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-40-16-19-14-32-26-22(8-7-17(15-36(19)26)20-4-2-5-21(29)24(20)30)33-27(38)35-12-9-18(10-13-35)37-23-6-3-11-31-25(23)34-28(37)39/h2-6,11,14,17-18,22H,7-10,12-13,15-16H2,1H3,(H,33,38)(H,31,34,39)/t17-,22-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 54580838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).