3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C29H34ClF2N7O3 — CID 144652450

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@H](CC(C)(F)F)[C@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H34ClF2N7O3/c1-16-4-6-18(7-5-16)15-39-25-21(35-27(39)38-8-9-41-23(17(38)2)12-29(3,31)32)11-22(26-36-28(40)42-37-26)34-24(25)19-10-20(30)14-33-13-19/h10-11,13-14,16-18,23H,4-9,12,15H2,1-3H3,(H,36,37,40)/t16?,17-,18?,23-/m1/s1
InChIKeyYMHCPSJAIYKQAK-KDIWFSBESA-N
MW602.09 g/mol
LogP5.96
Rot. Bonds7

About 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 144652450) has the molecular formula C29H34ClF2N7O3 and a molecular weight of 602.09 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID144652450
Molecular FormulaC29H34ClF2N7O3
Molecular Weight602.09 g/mol
Exact Mass601.24
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@H](CC(C)(F)F)[C@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H34ClF2N7O3/c1-16-4-6-18(7-5-16)15-39-25-21(35-27(39)38-8-9-41-23(17(38)2)12-29(3,31)32)11-22(26-36-28(40)42-37-26)34-24(25)19-10-20(30)14-33-13-19/h10-11,13-14,16-18,23H,4-9,12,15H2,1-3H3,(H,36,37,40)/t16?,17-,18?,23-/m1/s1
InChIKeyYMHCPSJAIYKQAK-KDIWFSBESA-N
XLogP5.96
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.09
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]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-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 144652450) is 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]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-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]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-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3CCO[C@H](CC(C)(F)F)[C@H]3C)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is YMHCPSJAIYKQAK-KDIWFSBESA-N. The full InChI is InChI=1S/C29H34ClF2N7O3/c1-16-4-6-18(7-5-16)15-39-25-21(35-27(39)38-8-9-41-23(17(38)2)12-29(3,31)32)11-22(26-36-28(40)42-37-26)34-24(25)19-10-20(30)14-33-13-19/h10-11,13-14,16-18,23H,4-9,12,15H2,1-3H3,(H,36,37,40)/t16?,17-,18?,23-/m1/s1.
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 602.09 g/mol, XLogP of 5.96, 7 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-[(2R,3R)-2-(2,2-difluoropropyl)-3-methylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 144652450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).