(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide

C31H42ClN9O3 — CID 90684161

IUPAC(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC1CCC(Cn2c(N3[C@H](C)CN(C(=O)NC(C)C)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H42ClN9O3/c1-17(2)34-30(42)39-14-19(4)41(20(5)15-39)29-36-24-11-25(28-37-31(43)44-38-28)35-26(22-10-23(32)13-33-12-22)27(24)40(29)16-21-8-6-18(3)7-9-21/h10-13,17-21,28,38H,6-9,14-16H2,1-5H3,(H,34,42)(H,37,43)/t18?,19-,20-,21?,28?/m1/s1
InChIKeyWLKCDMSYAQFNHY-NFSIFNQYSA-N
MW624.19 g/mol
LogP5.23
Rot. Bonds6

About (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide

(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 90684161) has the molecular formula C31H42ClN9O3 and a molecular weight of 624.19 g/mol. Its IUPAC name is (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID90684161
Molecular FormulaC31H42ClN9O3
Molecular Weight624.19 g/mol
Exact Mass623.31
IUPAC Name(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC1CCC(Cn2c(N3[C@H](C)CN(C(=O)NC(C)C)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H42ClN9O3/c1-17(2)34-30(42)39-14-19(4)41(20(5)15-39)29-36-24-11-25(28-37-31(43)44-38-28)35-26(22-10-23(32)13-33-12-22)27(24)40(29)16-21-8-6-18(3)7-9-21/h10-13,17-21,28,38H,6-9,14-16H2,1-5H3,(H,34,42)(H,37,43)/t18?,19-,20-,21?,28?/m1/s1
InChIKeyWLKCDMSYAQFNHY-NFSIFNQYSA-N
XLogP5.23
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.19
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide (CID 90684161) is (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide is CC1CCC(Cn2c(N3[C@H](C)CN(C(=O)NC(C)C)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is WLKCDMSYAQFNHY-NFSIFNQYSA-N. The full InChI is InChI=1S/C31H42ClN9O3/c1-17(2)34-30(42)39-14-19(4)41(20(5)15-39)29-36-24-11-25(28-37-31(43)44-38-28)35-26(22-10-23(32)13-33-12-22)27(24)40(29)16-21-8-6-18(3)7-9-21/h10-13,17-21,28,38H,6-9,14-16H2,1-5H3,(H,34,42)(H,37,43)/t18?,19-,20-,21?,28?/m1/s1.
What are the key properties of (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide?
(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 624.19 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,5-dimethyl-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 90684161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).