3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one

C20H22F3N5O2 — CID 70951994

IUPAC3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one
SMILESCc1ccc(OC(F)(F)F)c(Cn2c(=O)[nH]c3ccc(NC[C@@H]4CCNC4)nc32)c1
InChIInChI=1S/C20H22F3N5O2/c1-12-2-4-16(30-20(21,22)23)14(8-12)11-28-18-15(26-19(28)29)3-5-17(27-18)25-10-13-6-7-24-9-13/h2-5,8,13,24H,6-7,9-11H2,1H3,(H,25,27)(H,26,29)/t13-/m1/s1
InChIKeyWUKGSMCYNFUOEY-CYBMUJFWSA-N
MW421.42 g/mol
LogP3.00
Rot. Bonds6

About 3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one

3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 70951994) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID70951994
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one
SMILESCc1ccc(OC(F)(F)F)c(Cn2c(=O)[nH]c3ccc(NC[C@@H]4CCNC4)nc32)c1
InChIInChI=1S/C20H22F3N5O2/c1-12-2-4-16(30-20(21,22)23)14(8-12)11-28-18-15(26-19(28)29)3-5-17(27-18)25-10-13-6-7-24-9-13/h2-5,8,13,24H,6-7,9-11H2,1H3,(H,25,27)(H,26,29)/t13-/m1/s1
InChIKeyWUKGSMCYNFUOEY-CYBMUJFWSA-N
XLogP3.00
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 70952013
9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 59705266
9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 70952096
9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 24821847
9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 24821843
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one
CID 71011244
9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 59705256
9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one
CID 59705221
2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
CID 42606279
2,6-dimethyl-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine
CID 80563958
N-(pyrrolidin-3-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 78990195
4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one
CID 137119544

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one (CID 70951994) is 3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one is Cc1ccc(OC(F)(F)F)c(Cn2c(=O)[nH]c3ccc(NC[C@@H]4CCNC4)nc32)c1.
What is the InChIKey of 3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is WUKGSMCYNFUOEY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-12-2-4-16(30-20(21,22)23)14(8-12)11-28-18-15(26-19(28)29)3-5-17(27-18)25-10-13-6-7-24-9-13/h2-5,8,13,24H,6-7,9-11H2,1H3,(H,25,27)(H,26,29)/t13-/m1/s1.
What are the key properties of 3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one?
3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 421.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 70951994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).