[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C32H30F3N9O — CID 119098951

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccc4Cn4cncn4)CC3)nc2)c1
InChIInChI=1S/C32H30F3N9O/c1-21-14-27(41-30(15-21)42-29-16-24(8-11-37-29)32(33,34)35)22-6-7-28(38-17-22)40-25-9-12-43(13-10-25)31(45)26-5-3-2-4-23(26)18-44-20-36-19-39-44/h2-8,11,14-17,19-20,25H,9-10,12-13,18H2,1H3,(H,38,40)(H,37,41,42)
InChIKeyOIAHWYWHGGOLKU-UHFFFAOYSA-N
MW613.65 g/mol
LogP5.97
Rot. Bonds8

About [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 119098951) has the molecular formula C32H30F3N9O and a molecular weight of 613.65 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID119098951
Molecular FormulaC32H30F3N9O
Molecular Weight613.65 g/mol
Exact Mass613.25
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccc4Cn4cncn4)CC3)nc2)c1
InChIInChI=1S/C32H30F3N9O/c1-21-14-27(41-30(15-21)42-29-16-24(8-11-37-29)32(33,34)35)22-6-7-28(38-17-22)40-25-9-12-43(13-10-25)31(45)26-5-3-2-4-23(26)18-44-20-36-19-39-44/h2-8,11,14-17,19-20,25H,9-10,12-13,18H2,1H3,(H,38,40)(H,37,41,42)
InChIKeyOIAHWYWHGGOLKU-UHFFFAOYSA-N
XLogP5.97
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 119098951) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccc4Cn4cncn4)CC3)nc2)c1.
What is the InChIKey of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is OIAHWYWHGGOLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N9O/c1-21-14-27(41-30(15-21)42-29-16-24(8-11-37-29)32(33,34)35)22-6-7-28(38-17-22)40-25-9-12-43(13-10-25)31(45)26-5-3-2-4-23(26)18-44-20-36-19-39-44/h2-8,11,14-17,19-20,25H,9-10,12-13,18H2,1H3,(H,38,40)(H,37,41,42).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 613.65 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 119098951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).