(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-ethylpyrrolidine-2-carboxamide

C28H35ClN8O3 — CID 90684101

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-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1CCCN1c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C28H35ClN8O3/c1-3-31-26(38)22-5-4-10-36(22)27-33-20-12-21(25-34-28(39)40-35-25)32-23(18-11-19(29)14-30-13-18)24(20)37(27)15-17-8-6-16(2)7-9-17/h11-14,16-17,22,25,35H,3-10,15H2,1-2H3,(H,31,38)(H,34,39)/t16?,17?,22-,25?/m0/s1
InChIKeyZDKDUEXFQCFZPE-DWORWGRNSA-N
MW567.09 g/mol
LogP4.32
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-ethylpyrrolidine-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-ethylpyrrolidine-2-carboxamide (PubChem CID 90684101) has the molecular formula C28H35ClN8O3 and a molecular weight of 567.09 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-ethylpyrrolidine-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-ethylpyrrolidine-2-carboxamide
PubChem CID90684101
Molecular FormulaC28H35ClN8O3
Molecular Weight567.09 g/mol
Exact Mass566.25
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-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1CCCN1c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C28H35ClN8O3/c1-3-31-26(38)22-5-4-10-36(22)27-33-20-12-21(25-34-28(39)40-35-25)32-23(18-11-19(29)14-30-13-18)24(20)37(27)15-17-8-6-16(2)7-9-17/h11-14,16-17,22,25,35H,3-10,15H2,1-2H3,(H,31,38)(H,34,39)/t16?,17?,22-,25?/m0/s1
InChIKeyZDKDUEXFQCFZPE-DWORWGRNSA-N
XLogP4.32
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.09
LogP ≤ 54.32
H-Bond Donors ≤ 53
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-ethylpyrrolidine-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-ethylpyrrolidine-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-ethylpyrrolidine-2-carboxamide (CID 90684101) 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-ethylpyrrolidine-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-ethylpyrrolidine-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-ethylpyrrolidine-2-carboxamide is CCNC(=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-ethylpyrrolidine-2-carboxamide?
The InChIKey is ZDKDUEXFQCFZPE-DWORWGRNSA-N. The full InChI is InChI=1S/C28H35ClN8O3/c1-3-31-26(38)22-5-4-10-36(22)27-33-20-12-21(25-34-28(39)40-35-25)32-23(18-11-19(29)14-30-13-18)24(20)37(27)15-17-8-6-16(2)7-9-17/h11-14,16-17,22,25,35H,3-10,15H2,1-2H3,(H,31,38)(H,34,39)/t16?,17?,22-,25?/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-ethylpyrrolidine-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-ethylpyrrolidine-2-carboxamide has a molecular weight of 567.09 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 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-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90684101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).