[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone

C31H27F3N8O — CID 119098969

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5cccnc5n4)CC3)nc2)c1
InChIInChI=1S/C31H27F3N8O/c1-19-15-25(39-28(16-19)41-27-17-22(8-12-35-27)31(32,33)34)21-5-7-26(37-18-21)38-23-9-13-42(14-10-23)30(43)24-6-4-20-3-2-11-36-29(20)40-24/h2-8,11-12,15-18,23H,9-10,13-14H2,1H3,(H,37,38)(H,35,39,41)
InChIKeyULLQDUMSDLBMOW-UHFFFAOYSA-N
MW584.61 g/mol
LogP6.27
Rot. Bonds6

About [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone (PubChem CID 119098969) has the molecular formula C31H27F3N8O and a molecular weight of 584.61 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone
PubChem CID119098969
Molecular FormulaC31H27F3N8O
Molecular Weight584.61 g/mol
Exact Mass584.23
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5cccnc5n4)CC3)nc2)c1
InChIInChI=1S/C31H27F3N8O/c1-19-15-25(39-28(16-19)41-27-17-22(8-12-35-27)31(32,33)34)21-5-7-26(37-18-21)38-23-9-13-42(14-10-23)30(43)24-6-4-20-3-2-11-36-29(20)40-24/h2-8,11-12,15-18,23H,9-10,13-14H2,1H3,(H,37,38)(H,35,39,41)
InChIKeyULLQDUMSDLBMOW-UHFFFAOYSA-N
XLogP6.27
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)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]-(1,8-naphthyridin-2-yl)methanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone (CID 119098969) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)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]-(1,8-naphthyridin-2-yl)methanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5cccnc5n4)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]-(1,8-naphthyridin-2-yl)methanone?
The InChIKey is ULLQDUMSDLBMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O/c1-19-15-25(39-28(16-19)41-27-17-22(8-12-35-27)31(32,33)34)21-5-7-26(37-18-21)38-23-9-13-42(14-10-23)30(43)24-6-4-20-3-2-11-36-29(20)40-24/h2-8,11-12,15-18,23H,9-10,13-14H2,1H3,(H,37,38)(H,35,39,41).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone has a molecular weight of 584.61 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-(1,8-naphthyridin-2-yl)methanone is sourced from PubChem (CID 119098969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).