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

C20H21F2N5O2 — CID 71251245

IUPAC(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoic acid
SMILESCC1([C@@H](CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCCC1
InChIInChI=1S/C20H21F2N5O2/c1-20(4-2-3-5-20)15(7-16(28)29)26-19-14(22)10-25-18(27-19)13-9-24-17-12(13)6-11(21)8-23-17/h6,8-10,15H,2-5,7H2,1H3,(H,23,24)(H,28,29)(H,25,26,27)/t15-/m1/s1
InChIKeyMDRXKDQIWUGFQV-OAHLLOKOSA-N
MW401.42 g/mol
LogP4.13
Rot. Bonds6

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

(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoic acid (PubChem CID 71251245) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 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]-3-(1-methylcyclopentyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoic acid
PubChem CID71251245
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoic acid
SMILESCC1([C@@H](CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCCC1
InChIInChI=1S/C20H21F2N5O2/c1-20(4-2-3-5-20)15(7-16(28)29)26-19-14(22)10-25-18(27-19)13-9-24-17-12(13)6-11(21)8-23-17/h6,8-10,15H,2-5,7H2,1H3,(H,23,24)(H,28,29)(H,25,26,27)/t15-/m1/s1
InChIKeyMDRXKDQIWUGFQV-OAHLLOKOSA-N
XLogP4.13
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoic acid with MolForge

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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]-3-(1-methylcyclopentyl)propanoic acid?
The IUPAC name of (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoic acid (CID 71251245) is (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoic 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]-3-(1-methylcyclopentyl)propanoic acid?
The canonical SMILES for (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoic acid is CC1([C@@H](CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCCC1.
What is the InChIKey of (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoic acid?
The InChIKey is MDRXKDQIWUGFQV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-20(4-2-3-5-20)15(7-16(28)29)26-19-14(22)10-25-18(27-19)13-9-24-17-12(13)6-11(21)8-23-17/h6,8-10,15H,2-5,7H2,1H3,(H,23,24)(H,28,29)(H,25,26,27)/t15-/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]-3-(1-methylcyclopentyl)propanoic acid?
(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoic acid has a molecular weight of 401.42 g/mol, XLogP of 4.13, 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]-3-(1-methylcyclopentyl)propanoic acid is sourced from PubChem (CID 71251245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).