(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid

C17H17F2N5O2 — CID 171357827

IUPAC(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid
SMILESCC(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C17H17F2N5O2/c1-8(2)13(4-14(25)26)23-17-12(19)7-22-16(24-17)11-6-21-15-10(11)3-9(18)5-20-15/h3,5-8,13H,4H2,1-2H3,(H,20,21)(H,25,26)(H,22,23,24)/t13-/m1/s1
InChIKeyRWOIRRHLCOVGBI-CYBMUJFWSA-N
MW361.35 g/mol
LogP3.21
Rot. Bonds6

About (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid

(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid (PubChem CID 171357827) has the molecular formula C17H17F2N5O2 and a molecular weight of 361.35 g/mol. Its IUPAC name is (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid
PubChem CID171357827
Molecular FormulaC17H17F2N5O2
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid
SMILESCC(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C17H17F2N5O2/c1-8(2)13(4-14(25)26)23-17-12(19)7-22-16(24-17)11-6-21-15-10(11)3-9(18)5-20-15/h3,5-8,13H,4H2,1-2H3,(H,20,21)(H,25,26)(H,22,23,24)/t13-/m1/s1
InChIKeyRWOIRRHLCOVGBI-CYBMUJFWSA-N
XLogP3.21
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid?
The IUPAC name of (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid (CID 171357827) is (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid is CC(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid?
The InChIKey is RWOIRRHLCOVGBI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17F2N5O2/c1-8(2)13(4-14(25)26)23-17-12(19)7-22-16(24-17)11-6-21-15-10(11)3-9(18)5-20-15/h3,5-8,13H,4H2,1-2H3,(H,20,21)(H,25,26)(H,22,23,24)/t13-/m1/s1.
What are the key properties of (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid?
(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid has a molecular weight of 361.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 171357827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).