2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid

C24H25F2N9O3 — CID 162729696

IUPAC2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2COc2cc(-n3cccn3)ncn2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C24H25F2N9O3/c1-15-18(34-11-16(8-22(36)37)10-24(25,26)13-34)5-4-17(30-15)23-19(33(2)32-31-23)12-38-21-9-20(27-14-28-21)35-7-3-6-29-35/h3-7,9,14,16H,8,10-13H2,1-2H3,(H,36,37)/t16-/m0/s1
InChIKeyISNPMOXRCUWMBG-INIZCTEOSA-N
MW525.52 g/mol
LogP2.68
Rot. Bonds8

About 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162729696) has the molecular formula C24H25F2N9O3 and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162729696
Molecular FormulaC24H25F2N9O3
Molecular Weight525.52 g/mol
Exact Mass525.20
IUPAC Name2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2COc2cc(-n3cccn3)ncn2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C24H25F2N9O3/c1-15-18(34-11-16(8-22(36)37)10-24(25,26)13-34)5-4-17(30-15)23-19(33(2)32-31-23)12-38-21-9-20(27-14-28-21)35-7-3-6-29-35/h3-7,9,14,16H,8,10-13H2,1-2H3,(H,36,37)/t16-/m0/s1
InChIKeyISNPMOXRCUWMBG-INIZCTEOSA-N
XLogP2.68
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (CID 162729696) is 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is Cc1nc(-c2nnn(C)c2COc2cc(-n3cccn3)ncn2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1.
What is the InChIKey of 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is ISNPMOXRCUWMBG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25F2N9O3/c1-15-18(34-11-16(8-22(36)37)10-24(25,26)13-34)5-4-17(30-15)23-19(33(2)32-31-23)12-38-21-9-20(27-14-28-21)35-7-3-6-29-35/h3-7,9,14,16H,8,10-13H2,1-2H3,(H,36,37)/t16-/m0/s1.
What are the key properties of 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 525.52 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(6-pyrazol-1-ylpyrimidin-4-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162729696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).