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

C33H29F3N6O — CID 119098974

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5ccccc5c4)CC3)nc2)c1
InChIInChI=1S/C33H29F3N6O/c1-21-16-28(40-31(17-21)41-30-19-26(10-13-37-30)33(34,35)36)25-8-9-29(38-20-25)39-27-11-14-42(15-12-27)32(43)24-7-6-22-4-2-3-5-23(22)18-24/h2-10,13,16-20,27H,11-12,14-15H2,1H3,(H,38,39)(H,37,40,41)
InChIKeyOKDWROIAKDTBCK-UHFFFAOYSA-N
MW582.63 g/mol
LogP7.48
Rot. Bonds6

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

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone (PubChem CID 119098974) has the molecular formula C33H29F3N6O and a molecular weight of 582.63 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone
PubChem CID119098974
Molecular FormulaC33H29F3N6O
Molecular Weight582.63 g/mol
Exact Mass582.24
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5ccccc5c4)CC3)nc2)c1
InChIInChI=1S/C33H29F3N6O/c1-21-16-28(40-31(17-21)41-30-19-26(10-13-37-30)33(34,35)36)25-8-9-29(38-20-25)39-27-11-14-42(15-12-27)32(43)24-7-6-22-4-2-3-5-23(22)18-24/h2-10,13,16-20,27H,11-12,14-15H2,1H3,(H,38,39)(H,37,40,41)
InChIKeyOKDWROIAKDTBCK-UHFFFAOYSA-N
XLogP7.48
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-naphthalen-2-ylmethanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone (CID 119098974) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5ccccc5c4)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]-naphthalen-2-ylmethanone?
The InChIKey is OKDWROIAKDTBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O/c1-21-16-28(40-31(17-21)41-30-19-26(10-13-37-30)33(34,35)36)25-8-9-29(38-20-25)39-27-11-14-42(15-12-27)32(43)24-7-6-22-4-2-3-5-23(22)18-24/h2-10,13,16-20,27H,11-12,14-15H2,1H3,(H,38,39)(H,37,40,41).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 582.63 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-naphthalen-2-ylmethanone is sourced from PubChem (CID 119098974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).