3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C27H32ClF2N7O3 — CID 90684117

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCO[C@@H]1C[C@@H](C(F)F)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)C1
InChIInChI=1S/C27H32ClF2N7O3/c1-14-3-5-15(6-4-14)12-37-23-19(33-26(37)36-13-18(39-2)8-21(36)24(29)30)9-20(25-34-27(38)40-35-25)32-22(23)16-7-17(28)11-31-10-16/h7,9-11,14-15,18,21,24-25,35H,3-6,8,12-13H2,1-2H3,(H,34,38)/t14?,15?,18-,21+,25?/m1/s1
InChIKeyNDTDQIVMUKJVFK-HIZPTRICSA-N
MW576.05 g/mol
LogP5.07
Rot. Bonds7

About 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684117) has the molecular formula C27H32ClF2N7O3 and a molecular weight of 576.05 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684117
Molecular FormulaC27H32ClF2N7O3
Molecular Weight576.05 g/mol
Exact Mass575.22
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCO[C@@H]1C[C@@H](C(F)F)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)C1
InChIInChI=1S/C27H32ClF2N7O3/c1-14-3-5-15(6-4-14)12-37-23-19(33-26(37)36-13-18(39-2)8-21(36)24(29)30)9-20(25-34-27(38)40-35-25)32-22(23)16-7-17(28)11-31-10-16/h7,9-11,14-15,18,21,24-25,35H,3-6,8,12-13H2,1-2H3,(H,34,38)/t14?,15?,18-,21+,25?/m1/s1
InChIKeyNDTDQIVMUKJVFK-HIZPTRICSA-N
XLogP5.07
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.05
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684117) is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CO[C@@H]1C[C@@H](C(F)F)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)C1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is NDTDQIVMUKJVFK-HIZPTRICSA-N. The full InChI is InChI=1S/C27H32ClF2N7O3/c1-14-3-5-15(6-4-14)12-37-23-19(33-26(37)36-13-18(39-2)8-21(36)24(29)30)9-20(25-34-27(38)40-35-25)32-22(23)16-7-17(28)11-31-10-16/h7,9-11,14-15,18,21,24-25,35H,3-6,8,12-13H2,1-2H3,(H,34,38)/t14?,15?,18-,21+,25?/m1/s1.
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 576.05 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).