(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]-N-ethyl-N,3,5-trimethylpiperazine-1-carboxamide

C31H42ClN9O3 — CID 90684170

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]-N-ethyl-N,3,5-trimethylpiperazine-1-carboxamide
SMILESCCN(C)C(=O)N1C[C@@H](C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@H](C)C1
InChIInChI=1S/C31H42ClN9O3/c1-6-38(5)31(43)39-15-19(3)41(20(4)16-39)29-35-24-12-25(28-36-30(42)44-37-28)34-26(22-11-23(32)14-33-13-22)27(24)40(29)17-21-9-7-18(2)8-10-21/h11-14,18-21,28,37H,6-10,15-17H2,1-5H3,(H,36,42)/t18?,19-,20-,21?,28?/m1/s1
InChIKeyIXXPFPSURZFIMK-NFSIFNQYSA-N
MW624.19 g/mol
LogP5.19
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]-N-ethyl-N,3,5-trimethylpiperazine-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]-N-ethyl-N,3,5-trimethylpiperazine-1-carboxamide (PubChem CID 90684170) 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]-N-ethyl-N,3,5-trimethylpiperazine-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]-N-ethyl-N,3,5-trimethylpiperazine-1-carboxamide
PubChem CID90684170
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]-N-ethyl-N,3,5-trimethylpiperazine-1-carboxamide
SMILESCCN(C)C(=O)N1C[C@@H](C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@H](C)C1
InChIInChI=1S/C31H42ClN9O3/c1-6-38(5)31(43)39-15-19(3)41(20(4)16-39)29-35-24-12-25(28-36-30(42)44-37-28)34-26(22-11-23(32)14-33-13-22)27(24)40(29)17-21-9-7-18(2)8-10-21/h11-14,18-21,28,37H,6-10,15-17H2,1-5H3,(H,36,42)/t18?,19-,20-,21?,28?/m1/s1
InChIKeyIXXPFPSURZFIMK-NFSIFNQYSA-N
XLogP5.19
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.19
LogP ≤ 55.19
H-Bond Donors ≤ 52
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]-N-ethyl-N,3,5-trimethylpiperazine-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]-N-ethyl-N,3,5-trimethylpiperazine-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]-N-ethyl-N,3,5-trimethylpiperazine-1-carboxamide (CID 90684170) 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]-N-ethyl-N,3,5-trimethylpiperazine-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]-N-ethyl-N,3,5-trimethylpiperazine-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]-N-ethyl-N,3,5-trimethylpiperazine-1-carboxamide is CCN(C)C(=O)N1C[C@@H](C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@H](C)C1.
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]-N-ethyl-N,3,5-trimethylpiperazine-1-carboxamide?
The InChIKey is IXXPFPSURZFIMK-NFSIFNQYSA-N. The full InChI is InChI=1S/C31H42ClN9O3/c1-6-38(5)31(43)39-15-19(3)41(20(4)16-39)29-35-24-12-25(28-36-30(42)44-37-28)34-26(22-11-23(32)14-33-13-22)27(24)40(29)17-21-9-7-18(2)8-10-21/h11-14,18-21,28,37H,6-10,15-17H2,1-5H3,(H,36,42)/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]-N-ethyl-N,3,5-trimethylpiperazine-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]-N-ethyl-N,3,5-trimethylpiperazine-1-carboxamide has a molecular weight of 624.19 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 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]-N-ethyl-N,3,5-trimethylpiperazine-1-carboxamide is sourced from PubChem (CID 90684170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).