1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone

C23H29FN4O2 — CID 95832776

IUPAC1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
SMILESCc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCCN2C(=O)CC2(O)CCCCC2)n1
InChIInChI=1S/C23H29FN4O2/c1-16-12-18(27-21-8-7-17(24)15-25-21)13-19(26-16)20-6-5-11-28(20)22(29)14-23(30)9-3-2-4-10-23/h7-8,12-13,15,20,30H,2-6,9-11,14H2,1H3,(H,25,26,27)/t20-/m0/s1
InChIKeyWPMCZZLCZZUWSS-FQEVSTJZSA-N
MW412.51 g/mol
LogP4.42
Rot. Bonds5

About 1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone

1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone (PubChem CID 95832776) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
PubChem CID95832776
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
SMILESCc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCCN2C(=O)CC2(O)CCCCC2)n1
InChIInChI=1S/C23H29FN4O2/c1-16-12-18(27-21-8-7-17(24)15-25-21)13-19(26-16)20-6-5-11-28(20)22(29)14-23(30)9-3-2-4-10-23/h7-8,12-13,15,20,30H,2-6,9-11,14H2,1H3,(H,25,26,27)/t20-/m0/s1
InChIKeyWPMCZZLCZZUWSS-FQEVSTJZSA-N
XLogP4.42
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 95832778
1-[2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 110262901
2-(1-hydroxycyclohexyl)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110091138
1-[(3R)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 125023472
1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 95832698
2-[2-[(3R)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 124959542
2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95832661
2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95832743
N-(5-fluoro-2-pyridinyl)-2-methyl-6-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]pyridin-4-amine
CID 124970651
N-(5-fluoro-2-pyridinyl)-2-methyl-6-pyrrolidin-2-ylpyridin-4-amine
CID 66509341
1-[2-[6-(dimethylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 127247057
3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 127251338

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone?
The IUPAC name of 1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone (CID 95832776) is 1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone?
The canonical SMILES for 1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone is Cc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCCN2C(=O)CC2(O)CCCCC2)n1.
What is the InChIKey of 1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone?
The InChIKey is WPMCZZLCZZUWSS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-16-12-18(27-21-8-7-17(24)15-25-21)13-19(26-16)20-6-5-11-28(20)22(29)14-23(30)9-3-2-4-10-23/h7-8,12-13,15,20,30H,2-6,9-11,14H2,1H3,(H,25,26,27)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone?
1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone has a molecular weight of 412.51 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone is sourced from PubChem (CID 95832776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).