2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

C23H29F2N9O2 — CID 163859341

IUPAC2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
SMILESCCc1nc(-c2nnn(C)c2Cn2nnc(CC3CC3)n2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C23H29F2N9O2/c1-3-16-18(33-11-15(9-21(35)36)10-23(24,25)13-33)7-6-17(26-16)22-19(32(2)30-28-22)12-34-29-20(27-31-34)8-14-4-5-14/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,35,36)/t15-/m0/s1
InChIKeyPBCOFARMTZKSRL-HNNXBMFYSA-N
MW501.54 g/mol
LogP2.36
Rot. Bonds9

About 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 163859341) has the molecular formula C23H29F2N9O2 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
PubChem CID163859341
Molecular FormulaC23H29F2N9O2
Molecular Weight501.54 g/mol
Exact Mass501.24
IUPAC Name2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
SMILESCCc1nc(-c2nnn(C)c2Cn2nnc(CC3CC3)n2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C23H29F2N9O2/c1-3-16-18(33-11-15(9-21(35)36)10-23(24,25)13-33)7-6-17(26-16)22-19(32(2)30-28-22)12-34-29-20(27-31-34)8-14-4-5-14/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,35,36)/t15-/m0/s1
InChIKeyPBCOFARMTZKSRL-HNNXBMFYSA-N
XLogP2.36
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 163859341) is 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is CCc1nc(-c2nnn(C)c2Cn2nnc(CC3CC3)n2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1.
What is the InChIKey of 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The InChIKey is PBCOFARMTZKSRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29F2N9O2/c1-3-16-18(33-11-15(9-21(35)36)10-23(24,25)13-33)7-6-17(26-16)22-19(32(2)30-28-22)12-34-29-20(27-31-34)8-14-4-5-14/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,35,36)/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 501.54 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 163859341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).