N-[(6S,9R)-6-(2,3-difluorophenyl)-3-propan-2-yl-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

C29H33F2N7O2 — CID 11606400

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-propan-2-yl-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
SMILESCC(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H33F2N7O2/c1-17(2)24-15-33-27-22(9-8-18(16-37(24)27)20-5-3-6-21(30)25(20)31)34-28(39)36-13-10-19(11-14-36)38-23-7-4-12-32-26(23)35-29(38)40/h3-7,12,15,17-19,22H,8-11,13-14,16H2,1-2H3,(H,34,39)(H,32,35,40)/t18-,22-/m1/s1
InChIKeyQFXXYEKLOZNNSU-XMSQKQJNSA-N
MW549.63 g/mol
LogP4.99
Rot. Bonds4

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-propan-2-yl-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-propan-2-yl-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 11606400) has the molecular formula C29H33F2N7O2 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-propan-2-yl-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-propan-2-yl-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 CID11606400
Molecular FormulaC29H33F2N7O2
Molecular Weight549.63 g/mol
Exact Mass549.27
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-propan-2-yl-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
SMILESCC(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H33F2N7O2/c1-17(2)24-15-33-27-22(9-8-18(16-37(24)27)20-5-3-6-21(30)25(20)31)34-28(39)36-13-10-19(11-14-36)38-23-7-4-12-32-26(23)35-29(38)40/h3-7,12,15,17-19,22H,8-11,13-14,16H2,1-2H3,(H,34,39)(H,32,35,40)/t18-,22-/m1/s1
InChIKeyQFXXYEKLOZNNSU-XMSQKQJNSA-N
XLogP4.99
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 11606400) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 CC(C)c1cnc2n1C[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-propan-2-yl-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 QFXXYEKLOZNNSU-XMSQKQJNSA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-17(2)24-15-33-27-22(9-8-18(16-37(24)27)20-5-3-6-21(30)25(20)31)34-28(39)36-13-10-19(11-14-36)38-23-7-4-12-32-26(23)35-29(38)40/h3-7,12,15,17-19,22H,8-11,13-14,16H2,1-2H3,(H,34,39)(H,32,35,40)/t18-,22-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-propan-2-yl-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-propan-2-yl-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 549.63 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-propan-2-yl-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 11606400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).