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

C22H30F2N6O4 — CID 169096074

IUPAC2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCN(C)C(=O)OCc1c(-c2ccc(N3C[C@@H](CC(=O)O)CC(F)(F)C3)c(C)n2)nnn1C
InChIInChI=1S/C22H30F2N6O4/c1-5-8-28(3)21(33)34-12-18-20(26-27-29(18)4)16-6-7-17(14(2)25-16)30-11-15(9-19(31)32)10-22(23,24)13-30/h6-7,15H,5,8-13H2,1-4H3,(H,31,32)/t15-/m0/s1
InChIKeyMKAPGVCJRACNMS-HNNXBMFYSA-N
MW480.52 g/mol
LogP3.10
Rot. Bonds8

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

2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 169096074) has the molecular formula C22H30F2N6O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]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-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID169096074
Molecular FormulaC22H30F2N6O4
Molecular Weight480.52 g/mol
Exact Mass480.23
IUPAC Name2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCN(C)C(=O)OCc1c(-c2ccc(N3C[C@@H](CC(=O)O)CC(F)(F)C3)c(C)n2)nnn1C
InChIInChI=1S/C22H30F2N6O4/c1-5-8-28(3)21(33)34-12-18-20(26-27-29(18)4)16-6-7-17(14(2)25-16)30-11-15(9-19(31)32)10-22(23,24)13-30/h6-7,15H,5,8-13H2,1-4H3,(H,31,32)/t15-/m0/s1
InChIKeyMKAPGVCJRACNMS-HNNXBMFYSA-N
XLogP3.10
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[[methyl(propyl)carbamoyl]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-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (CID 169096074) is 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]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-[[methyl(propyl)carbamoyl]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-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is CCCN(C)C(=O)OCc1c(-c2ccc(N3C[C@@H](CC(=O)O)CC(F)(F)C3)c(C)n2)nnn1C.
What is the InChIKey of 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is MKAPGVCJRACNMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30F2N6O4/c1-5-8-28(3)21(33)34-12-18-20(26-27-29(18)4)16-6-7-17(14(2)25-16)30-11-15(9-19(31)32)10-22(23,24)13-30/h6-7,15H,5,8-13H2,1-4H3,(H,31,32)/t15-/m0/s1.
What are the key properties of 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 480.52 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 169096074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).