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

C23H24F2N10O3 — CID 162730244

IUPAC2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[6-(triazol-2-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2COc2cc(-n3nccn3)ncn2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C23H24F2N10O3/c1-14-17(34-10-15(7-21(36)37)9-23(24,25)12-34)4-3-16(30-14)22-18(33(2)32-31-22)11-38-20-8-19(26-13-27-20)35-28-5-6-29-35/h3-6,8,13,15H,7,9-12H2,1-2H3,(H,36,37)/t15-/m0/s1
InChIKeyXUMLQWQPZMCDMM-HNNXBMFYSA-N
MW526.51 g/mol
LogP2.07
Rot. Bonds8

About 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[6-(triazol-2-yl)pyrimidin-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-(triazol-2-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162730244) has the molecular formula C23H24F2N10O3 and a molecular weight of 526.51 g/mol. Its IUPAC name is 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[6-(triazol-2-yl)pyrimidin-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-(triazol-2-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162730244
Molecular FormulaC23H24F2N10O3
Molecular Weight526.51 g/mol
Exact Mass526.20
IUPAC Name2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[6-(triazol-2-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2COc2cc(-n3nccn3)ncn2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C23H24F2N10O3/c1-14-17(34-10-15(7-21(36)37)9-23(24,25)12-34)4-3-16(30-14)22-18(33(2)32-31-22)11-38-20-8-19(26-13-27-20)35-28-5-6-29-35/h3-6,8,13,15H,7,9-12H2,1-2H3,(H,36,37)/t15-/m0/s1
InChIKeyXUMLQWQPZMCDMM-HNNXBMFYSA-N
XLogP2.07
TPSA149.86 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[6-(triazol-2-yl)pyrimidin-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-(triazol-2-yl)pyrimidin-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-(triazol-2-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (CID 162730244) is 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[6-(triazol-2-yl)pyrimidin-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-(triazol-2-yl)pyrimidin-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-(triazol-2-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is Cc1nc(-c2nnn(C)c2COc2cc(-n3nccn3)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-(triazol-2-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is XUMLQWQPZMCDMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24F2N10O3/c1-14-17(34-10-15(7-21(36)37)9-23(24,25)12-34)4-3-16(30-14)22-18(33(2)32-31-22)11-38-20-8-19(26-13-27-20)35-28-5-6-29-35/h3-6,8,13,15H,7,9-12H2,1-2H3,(H,36,37)/t15-/m0/s1.
What are the key properties of 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[6-(triazol-2-yl)pyrimidin-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-(triazol-2-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 526.51 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 12 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-(triazol-2-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162730244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).