(2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid

C30H32F2N8O5 — CID 146310026

IUPAC(2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)[C@@H](N)C(=O)O
InChIInChI=1S/C30H32F2N8O5/c1-15(25(33)30(43)44)7-24(41)45-14-16-5-6-34-23(8-16)29(42)39-19-4-2-3-18(10-19)38-28-22(32)13-37-27(40-28)21-12-36-26-20(21)9-17(31)11-35-26/h5-6,8-9,11-13,15,18-19,25H,2-4,7,10,14,33H2,1H3,(H,35,36)(H,39,42)(H,43,44)(H,37,38,40)/t15?,18-,19+,25+/m0/s1
InChIKeySRIFTJYIJGYNEH-LYMIYCDASA-N
MW622.63 g/mol
LogP3.33
Rot. Bonds11

About (2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid

(2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid (PubChem CID 146310026) has the molecular formula C30H32F2N8O5 and a molecular weight of 622.63 g/mol. Its IUPAC name is (2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid
PubChem CID146310026
Molecular FormulaC30H32F2N8O5
Molecular Weight622.63 g/mol
Exact Mass622.25
IUPAC Name(2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)[C@@H](N)C(=O)O
InChIInChI=1S/C30H32F2N8O5/c1-15(25(33)30(43)44)7-24(41)45-14-16-5-6-34-23(8-16)29(42)39-19-4-2-3-18(10-19)38-28-22(32)13-37-27(40-28)21-12-36-26-20(21)9-17(31)11-35-26/h5-6,8-9,11-13,15,18-19,25H,2-4,7,10,14,33H2,1H3,(H,35,36)(H,39,42)(H,43,44)(H,37,38,40)/t15?,18-,19+,25+/m0/s1
InChIKeySRIFTJYIJGYNEH-LYMIYCDASA-N
XLogP3.33
TPSA198.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.63
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate
CID 59362359
[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanone
CID 69675647
N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-(ethoxymethyl)pyridine-2-carboxamide
CID 142462890
ethyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 144118546
[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(4-methoxyphenyl)methyl]carbamate
CID 146309971
[2-[[(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(4-methoxyphenyl)methyl]carbamate
CID 146309974
[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate
CID 146309998
[2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate
CID 146309999
(2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonyl-methylamino]-3-methylbutanoic acid
CID 146310004
2-[[2-[[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonyl-methylamino]-3-methylbutanoic acid
CID 146310006
[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridin-4-yl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 146310007
[2-[[3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 146310010

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid (CID 146310026) is (2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid is CC(CC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid?
The InChIKey is SRIFTJYIJGYNEH-LYMIYCDASA-N. The full InChI is InChI=1S/C30H32F2N8O5/c1-15(25(33)30(43)44)7-24(41)45-14-16-5-6-34-23(8-16)29(42)39-19-4-2-3-18(10-19)38-28-22(32)13-37-27(40-28)21-12-36-26-20(21)9-17(31)11-35-26/h5-6,8-9,11-13,15,18-19,25H,2-4,7,10,14,33H2,1H3,(H,35,36)(H,39,42)(H,43,44)(H,37,38,40)/t15?,18-,19+,25+/m0/s1.
What are the key properties of (2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid?
(2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid has a molecular weight of 622.63 g/mol, XLogP of 3.33, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxy]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 146310026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).