(2S)-1-[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-methylpyrrolidine-2-carboxamide

C29H37ClN8O3 — CID 91819714

IUPAC(2S)-1-[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-methylpyrrolidine-2-carboxamide
SMILESCCN(C)C(=O)[C@@H]1CCCN1c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H37ClN8O3/c1-4-36(3)27(39)23-6-5-11-37(23)28-33-21-13-22(26-34-29(40)41-35-26)32-24(19-12-20(30)15-31-14-19)25(21)38(28)16-18-9-7-17(2)8-10-18/h12-15,17-18,23,26,35H,4-11,16H2,1-3H3,(H,34,40)/t17?,18?,23-,26?/m0/s1
InChIKeyVDHLEJUIKRMPGY-OHXDAYSLSA-N
MW581.12 g/mol
LogP4.66
Rot. Bonds7

About (2S)-1-[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-methylpyrrolidine-2-carboxamide

(2S)-1-[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-methylpyrrolidine-2-carboxamide (PubChem CID 91819714) has the molecular formula C29H37ClN8O3 and a molecular weight of 581.12 g/mol. Its IUPAC name is (2S)-1-[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-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[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-methylpyrrolidine-2-carboxamide
PubChem CID91819714
Molecular FormulaC29H37ClN8O3
Molecular Weight581.12 g/mol
Exact Mass580.27
IUPAC Name(2S)-1-[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-methylpyrrolidine-2-carboxamide
SMILESCCN(C)C(=O)[C@@H]1CCCN1c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H37ClN8O3/c1-4-36(3)27(39)23-6-5-11-37(23)28-33-21-13-22(26-34-29(40)41-35-26)32-24(19-12-20(30)15-31-14-19)25(21)38(28)16-18-9-7-17(2)8-10-18/h12-15,17-18,23,26,35H,4-11,16H2,1-3H3,(H,34,40)/t17?,18?,23-,26?/m0/s1
InChIKeyVDHLEJUIKRMPGY-OHXDAYSLSA-N
XLogP4.66
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.12
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[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-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[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-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[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-methylpyrrolidine-2-carboxamide (CID 91819714) is (2S)-1-[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-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[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-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[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-methylpyrrolidine-2-carboxamide is CCN(C)C(=O)[C@@H]1CCCN1c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of (2S)-1-[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-methylpyrrolidine-2-carboxamide?
The InChIKey is VDHLEJUIKRMPGY-OHXDAYSLSA-N. The full InChI is InChI=1S/C29H37ClN8O3/c1-4-36(3)27(39)23-6-5-11-37(23)28-33-21-13-22(26-34-29(40)41-35-26)32-24(19-12-20(30)15-31-14-19)25(21)38(28)16-18-9-7-17(2)8-10-18/h12-15,17-18,23,26,35H,4-11,16H2,1-3H3,(H,34,40)/t17?,18?,23-,26?/m0/s1.
What are the key properties of (2S)-1-[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-methylpyrrolidine-2-carboxamide?
(2S)-1-[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-methylpyrrolidine-2-carboxamide has a molecular weight of 581.12 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[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-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 91819714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).