(2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid

C27H27F2N5O2 — CID 138747718

IUPAC(2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid
SMILESCC1CCC([C@@H](CNc2cc(-c3cccnc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C(=O)O)CC1
InChIInChI=1S/C27H27F2N5O2/c1-15-4-6-16(7-5-15)20(27(35)36)13-31-24-11-23(17-3-2-8-30-12-17)33-26(34-24)21-14-32-25-19(21)9-18(28)10-22(25)29/h2-3,8-12,14-16,20,32H,4-7,13H2,1H3,(H,35,36)(H,31,33,34)/t15?,16?,20-/m1/s1
InChIKeyXUVAMNTVQCZYCY-ALLBUHFWSA-N
MW491.54 g/mol
LogP5.90
Rot. Bonds7

About (2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid

(2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid (PubChem CID 138747718) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is (2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid
PubChem CID138747718
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name(2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid
SMILESCC1CCC([C@@H](CNc2cc(-c3cccnc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C(=O)O)CC1
InChIInChI=1S/C27H27F2N5O2/c1-15-4-6-16(7-5-15)20(27(35)36)13-31-24-11-23(17-3-2-8-30-12-17)33-26(34-24)21-14-32-25-19(21)9-18(28)10-22(25)29/h2-3,8-12,14-16,20,32H,4-7,13H2,1H3,(H,35,36)(H,31,33,34)/t15?,16?,20-/m1/s1
InChIKeyXUVAMNTVQCZYCY-ALLBUHFWSA-N
XLogP5.90
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid?
The IUPAC name of (2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid (CID 138747718) is (2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid.
What is the SMILES notation for (2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid?
The canonical SMILES for (2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid is CC1CCC([C@@H](CNc2cc(-c3cccnc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C(=O)O)CC1.
What is the InChIKey of (2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid?
The InChIKey is XUVAMNTVQCZYCY-ALLBUHFWSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-15-4-6-16(7-5-15)20(27(35)36)13-31-24-11-23(17-3-2-8-30-12-17)33-26(34-24)21-14-32-25-19(21)9-18(28)10-22(25)29/h2-3,8-12,14-16,20,32H,4-7,13H2,1H3,(H,35,36)(H,31,33,34)/t15?,16?,20-/m1/s1.
What are the key properties of (2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid?
(2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid has a molecular weight of 491.54 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-pyridin-3-ylpyrimidin-4-yl]amino]-2-(4-methylcyclohexyl)propanoic acid is sourced from PubChem (CID 138747718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).