1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone

C29H28F3N7O — CID 119098993

IUPAC1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccccn4)CC3)nc2)c1
InChIInChI=1S/C29H28F3N7O/c1-19-14-24(37-27(15-19)38-26-16-21(7-11-34-26)29(30,31)32)20-5-6-25(35-18-20)36-22-8-12-39(13-9-22)28(40)17-23-4-2-3-10-33-23/h2-7,10-11,14-16,18,22H,8-9,12-13,17H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyNGXPMLPAXIEIFC-UHFFFAOYSA-N
MW547.59 g/mol
LogP5.65
Rot. Bonds7

About 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone

1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 119098993) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone
PubChem CID119098993
Molecular FormulaC29H28F3N7O
Molecular Weight547.59 g/mol
Exact Mass547.23
IUPAC Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccccn4)CC3)nc2)c1
InChIInChI=1S/C29H28F3N7O/c1-19-14-24(37-27(15-19)38-26-16-21(7-11-34-26)29(30,31)32)20-5-6-25(35-18-20)36-22-8-12-39(13-9-22)28(40)17-23-4-2-3-10-33-23/h2-7,10-11,14-16,18,22H,8-9,12-13,17H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyNGXPMLPAXIEIFC-UHFFFAOYSA-N
XLogP5.65
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone (CID 119098993) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccccn4)CC3)nc2)c1.
What is the InChIKey of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is NGXPMLPAXIEIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-19-14-24(37-27(15-19)38-26-16-21(7-11-34-26)29(30,31)32)20-5-6-25(35-18-20)36-22-8-12-39(13-9-22)28(40)17-23-4-2-3-10-33-23/h2-7,10-11,14-16,18,22H,8-9,12-13,17H2,1H3,(H,35,36)(H,34,37,38).
What are the key properties of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 547.59 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 119098993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).