2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid

C23H28F2N8O2 — CID 162729938

IUPAC2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCn1nnc(-c2ccc(N3CCC[C@H](CC(=O)O)C3)c(C(F)F)n2)c1Cn1nncc1CC1CC1
InChIInChI=1S/C23H28F2N8O2/c1-31-19(13-33-16(11-26-29-33)9-14-4-5-14)21(28-30-31)17-6-7-18(22(27-17)23(24)25)32-8-2-3-15(12-32)10-20(34)35/h6-7,11,14-15,23H,2-5,8-10,12-13H2,1H3,(H,34,35)/t15-/m1/s1
InChIKeyZYNFXMQFTTUICH-OAHLLOKOSA-N
MW486.53 g/mol
LogP3.10
Rot. Bonds9

About 2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162729938) has the molecular formula C23H28F2N8O2 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162729938
Molecular FormulaC23H28F2N8O2
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Name2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCn1nnc(-c2ccc(N3CCC[C@H](CC(=O)O)C3)c(C(F)F)n2)c1Cn1nncc1CC1CC1
InChIInChI=1S/C23H28F2N8O2/c1-31-19(13-33-16(11-26-29-33)9-14-4-5-14)21(28-30-31)17-6-7-18(22(27-17)23(24)25)32-8-2-3-15(12-32)10-20(34)35/h6-7,11,14-15,23H,2-5,8-10,12-13H2,1H3,(H,34,35)/t15-/m1/s1
InChIKeyZYNFXMQFTTUICH-OAHLLOKOSA-N
XLogP3.10
TPSA114.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid (CID 162729938) is 2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid is Cn1nnc(-c2ccc(N3CCC[C@H](CC(=O)O)C3)c(C(F)F)n2)c1Cn1nncc1CC1CC1.
What is the InChIKey of 2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is ZYNFXMQFTTUICH-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28F2N8O2/c1-31-19(13-33-16(11-26-29-33)9-14-4-5-14)21(28-30-31)17-6-7-18(22(27-17)23(24)25)32-8-2-3-15(12-32)10-20(34)35/h6-7,11,14-15,23H,2-5,8-10,12-13H2,1H3,(H,34,35)/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 486.53 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162729938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).