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

C17H18FN5O2 — CID 118218431

IUPAC(3R)-3-[[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)Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C17H18FN5O2/c1-9(2)13(6-15(24)25)22-14-3-4-19-17(23-14)12-8-21-16-11(12)5-10(18)7-20-16/h3-5,7-9,13H,6H2,1-2H3,(H,20,21)(H,24,25)(H,19,22,23)/t13-/m1/s1
InChIKeySMCGAQHBXXRBIW-CYBMUJFWSA-N
MW343.36 g/mol
LogP3.07
Rot. Bonds6

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

(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid (PubChem CID 118218431) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid
PubChem CID118218431
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name(3R)-3-[[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)Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C17H18FN5O2/c1-9(2)13(6-15(24)25)22-14-3-4-19-17(23-14)12-8-21-16-11(12)5-10(18)7-20-16/h3-5,7-9,13H,6H2,1-2H3,(H,20,21)(H,24,25)(H,19,22,23)/t13-/m1/s1
InChIKeySMCGAQHBXXRBIW-CYBMUJFWSA-N
XLogP3.07
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid?
The IUPAC name of (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid (CID 118218431) is (3R)-3-[[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-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for (3R)-3-[[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)Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid?
The InChIKey is SMCGAQHBXXRBIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18FN5O2/c1-9(2)13(6-15(24)25)22-14-3-4-19-17(23-14)12-8-21-16-11(12)5-10(18)7-20-16/h3-5,7-9,13H,6H2,1-2H3,(H,20,21)(H,24,25)(H,19,22,23)/t13-/m1/s1.
What are the key properties of (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid?
(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid has a molecular weight of 343.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 118218431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).