2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid

C24H30F2N8O2 — CID 162729749

IUPAC2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid
SMILESCCc1nc(-c2cnn(C)c2Cn2ncc(CC3CC3)n2)ncc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C24H30F2N8O2/c1-3-19-20(33-12-16(7-22(35)36)8-24(25,26)14-33)11-27-23(30-19)18-10-28-32(2)21(18)13-34-29-9-17(31-34)6-15-4-5-15/h9-11,15-16H,3-8,12-14H2,1-2H3,(H,35,36)/t16-/m0/s1
InChIKeyZYUCONJRUSSCGU-INIZCTEOSA-N
MW500.55 g/mol
LogP2.97
Rot. Bonds9

About 2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid

2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 162729749) has the molecular formula C24H30F2N8O2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid
PubChem CID162729749
Molecular FormulaC24H30F2N8O2
Molecular Weight500.55 g/mol
Exact Mass500.25
IUPAC Name2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid
SMILESCCc1nc(-c2cnn(C)c2Cn2ncc(CC3CC3)n2)ncc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C24H30F2N8O2/c1-3-19-20(33-12-16(7-22(35)36)8-24(25,26)14-33)11-27-23(30-19)18-10-28-32(2)21(18)13-34-29-9-17(31-34)6-15-4-5-15/h9-11,15-16H,3-8,12-14H2,1-2H3,(H,35,36)/t16-/m0/s1
InChIKeyZYUCONJRUSSCGU-INIZCTEOSA-N
XLogP2.97
TPSA114.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 162729749) is 2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid is CCc1nc(-c2cnn(C)c2Cn2ncc(CC3CC3)n2)ncc1N1C[C@@H](CC(=O)O)CC(F)(F)C1.
What is the InChIKey of 2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid?
The InChIKey is ZYUCONJRUSSCGU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30F2N8O2/c1-3-19-20(33-12-16(7-22(35)36)8-24(25,26)14-33)11-27-23(30-19)18-10-28-32(2)21(18)13-34-29-9-17(31-34)6-15-4-5-15/h9-11,15-16H,3-8,12-14H2,1-2H3,(H,35,36)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid?
2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 500.55 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methylpyrazol-4-yl]-4-ethylpyrimidin-5-yl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 162729749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).