(2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one

C24H26F2N6O3 — CID 176509545

IUPAC(2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one
SMILESCOc1cc([C@H](C)C(=O)N2CC[C@H](Nc3ccc(-c4ncccn4)c(C)n3)C2)cc(OC(F)F)n1
InChIInChI=1S/C24H26F2N6O3/c1-14(16-11-20(34-3)31-21(12-16)35-24(25)26)23(33)32-10-7-17(13-32)30-19-6-5-18(15(2)29-19)22-27-8-4-9-28-22/h4-6,8-9,11-12,14,17,24H,7,10,13H2,1-3H3,(H,29,30)/t14-,17-/m0/s1
InChIKeyFWCRJXUNGFMXBJ-YOEHRIQHSA-N
MW484.51 g/mol
LogP3.67
Rot. Bonds8

About (2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one

(2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 176509545) has the molecular formula C24H26F2N6O3 and a molecular weight of 484.51 g/mol. Its IUPAC name is (2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one
PubChem CID176509545
Molecular FormulaC24H26F2N6O3
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name(2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one
SMILESCOc1cc([C@H](C)C(=O)N2CC[C@H](Nc3ccc(-c4ncccn4)c(C)n3)C2)cc(OC(F)F)n1
InChIInChI=1S/C24H26F2N6O3/c1-14(16-11-20(34-3)31-21(12-16)35-24(25)26)23(33)32-10-7-17(13-32)30-19-6-5-18(15(2)29-19)22-27-8-4-9-28-22/h4-6,8-9,11-12,14,17,24H,7,10,13H2,1-3H3,(H,29,30)/t14-,17-/m0/s1
InChIKeyFWCRJXUNGFMXBJ-YOEHRIQHSA-N
XLogP3.67
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one
CID 176509557
(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one
CID 177305268
1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-fluoro-2-(2-methoxy-4-pyridinyl)propan-1-one
CID 176883015
methyl 6-[(1-acetylpyrrolidin-3-yl)amino]-2-methylpyridine-3-carboxylate
CID 133420318
[(3S)-3-[[5-(difluoromethoxy)-2-pyridinyl]amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 97138669
methyl 3-[(6-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71996052
(5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
CID 134503225
2-(3-methoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119560528
2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone
CID 176509549
pyridin-2-yl-[3-(quinolin-2-ylamino)pyrrolidin-1-yl]methanone
CID 133404500
3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 154499566
N-pyridin-2-yl-3-(pyridin-2-ylamino)pyrrolidine-1-carboxamide
CID 166407641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one (CID 176509545) is (2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one is COc1cc([C@H](C)C(=O)N2CC[C@H](Nc3ccc(-c4ncccn4)c(C)n3)C2)cc(OC(F)F)n1.
What is the InChIKey of (2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is FWCRJXUNGFMXBJ-YOEHRIQHSA-N. The full InChI is InChI=1S/C24H26F2N6O3/c1-14(16-11-20(34-3)31-21(12-16)35-24(25)26)23(33)32-10-7-17(13-32)30-19-6-5-18(15(2)29-19)22-27-8-4-9-28-22/h4-6,8-9,11-12,14,17,24H,7,10,13H2,1-3H3,(H,29,30)/t14-,17-/m0/s1.
What are the key properties of (2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one?
(2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 484.51 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 176509545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).