(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid

C22H21F2N5O2 — CID 71251347

IUPAC(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid
SMILESCC1([C@@H](CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)c(C#N)cc2F)CCCC1
InChIInChI=1S/C22H21F2N5O2/c1-22(4-2-3-5-22)17(8-18(30)31)28-21-16(24)6-12(9-25)19(29-21)15-11-27-20-14(15)7-13(23)10-26-20/h6-7,10-11,17H,2-5,8H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t17-/m1/s1
InChIKeyCJTOOWYMKMCDDL-QGZVFWFLSA-N
MW425.44 g/mol
LogP4.61
Rot. Bonds6

About (3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid

(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid (PubChem CID 71251347) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is (3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid
PubChem CID71251347
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid
SMILESCC1([C@@H](CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)c(C#N)cc2F)CCCC1
InChIInChI=1S/C22H21F2N5O2/c1-22(4-2-3-5-22)17(8-18(30)31)28-21-16(24)6-12(9-25)19(29-21)15-11-27-20-14(15)7-13(23)10-26-20/h6-7,10-11,17H,2-5,8H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t17-/m1/s1
InChIKeyCJTOOWYMKMCDDL-QGZVFWFLSA-N
XLogP4.61
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid?
The IUPAC name of (3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid (CID 71251347) is (3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid.
What is the SMILES notation for (3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid?
The canonical SMILES for (3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid is CC1([C@@H](CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)c(C#N)cc2F)CCCC1.
What is the InChIKey of (3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid?
The InChIKey is CJTOOWYMKMCDDL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-22(4-2-3-5-22)17(8-18(30)31)28-21-16(24)6-12(9-25)19(29-21)15-11-27-20-14(15)7-13(23)10-26-20/h6-7,10-11,17H,2-5,8H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t17-/m1/s1.
What are the key properties of (3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid?
(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid has a molecular weight of 425.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid is sourced from PubChem (CID 71251347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).