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

C28H32ClF2N7O3 — CID 144652463

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCO[C@@H]1C[C@@H](C(F)F)N(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2CCC2CCC(C)CC2)C1
InChIInChI=1S/C28H32ClF2N7O3/c1-15-3-5-16(6-4-15)7-8-37-24-20(34-27(37)38-14-19(40-2)10-22(38)25(30)31)11-21(26-35-28(39)41-36-26)33-23(24)17-9-18(29)13-32-12-17/h9,11-13,15-16,19,22,25H,3-8,10,14H2,1-2H3,(H,35,36,39)/t15?,16?,19-,22+/m1/s1
InChIKeyGMGWZBVXUNYMTM-JSHJWVOOSA-N
MW588.06 g/mol
LogP5.57
Rot. Bonds8

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

3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 144652463) has the molecular formula C28H32ClF2N7O3 and a molecular weight of 588.06 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID144652463
Molecular FormulaC28H32ClF2N7O3
Molecular Weight588.06 g/mol
Exact Mass587.22
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCO[C@@H]1C[C@@H](C(F)F)N(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2CCC2CCC(C)CC2)C1
InChIInChI=1S/C28H32ClF2N7O3/c1-15-3-5-16(6-4-15)7-8-37-24-20(34-27(37)38-14-19(40-2)10-22(38)25(30)31)11-21(26-35-28(39)41-36-26)33-23(24)17-9-18(29)13-32-12-17/h9,11-13,15-16,19,22,25H,3-8,10,14H2,1-2H3,(H,35,36,39)/t15?,16?,19-,22+/m1/s1
InChIKeyGMGWZBVXUNYMTM-JSHJWVOOSA-N
XLogP5.57
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.06
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
CID 136216281
3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
CID 156905840
3-{4-(5-chloropyridin-3-yl)-3-[(trans-4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-3H-imidazo[4,5-c]pyridin-6-yl}-1,2,4-oxadiazol-5(4H)-one
CID 136216282
3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136228368
3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136499226
3-[4-(5-chloro-3-pyridinyl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136216115
3-{4-(5-chloropyridin-3-yl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(trans-4-methylcyclohexyl)methyl]-3H-imidazo[4,5-c]pyridin-6-yl}-1,2,4-oxadiazol-5(4H)-one
CID 136216331
3-{4-(5-chloropyridin-3-yl)-2-(2-methoxy-1-phenylethyl)-3-[(trans-4-methylcyclohexyl)methyl]-3H-imidazo[4,5-c]pyridin-6-yl}-1,2,4-oxadiazol-5(4H)-one
CID 136348474
3-[4-(5-chloro-3-pyridinyl)-2-(1-methoxypropan-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640280
3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640289
(4R)-3-[2-[[(1S)-1-(7-chloro-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 151050871
(4R)-3-[2-[[(1S)-1-(6-chloro-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 151060963

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-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 144652463) is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CO[C@@H]1C[C@@H](C(F)F)N(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2CCC2CCC(C)CC2)C1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is GMGWZBVXUNYMTM-JSHJWVOOSA-N. The full InChI is InChI=1S/C28H32ClF2N7O3/c1-15-3-5-16(6-4-15)7-8-37-24-20(34-27(37)38-14-19(40-2)10-22(38)25(30)31)11-21(26-35-28(39)41-36-26)33-23(24)17-9-18(29)13-32-12-17/h9,11-13,15-16,19,22,25H,3-8,10,14H2,1-2H3,(H,35,36,39)/t15?,16?,19-,22+/m1/s1.
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-[(2S,4R)-2-(difluoromethyl)-4-methoxypyrrolidin-1-yl]-3-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 588.06 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 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-[2-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 144652463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).