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

C33H30F3N7O — CID 119098937

IUPAC1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-quinolin-5-ylethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc5ncccc45)CC3)nc2)c1
InChIInChI=1S/C33H30F3N7O/c1-21-16-28(41-31(17-21)42-30-19-24(9-13-38-30)33(34,35)36)23-7-8-29(39-20-23)40-25-10-14-43(15-11-25)32(44)18-22-4-2-6-27-26(22)5-3-12-37-27/h2-9,12-13,16-17,19-20,25H,10-11,14-15,18H2,1H3,(H,39,40)(H,38,41,42)
InChIKeyOGHAYIHEKYFQHQ-UHFFFAOYSA-N
MW597.65 g/mol
LogP6.80
Rot. Bonds7

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

1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-quinolin-5-ylethanone (PubChem CID 119098937) has the molecular formula C33H30F3N7O and a molecular weight of 597.65 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-quinolin-5-ylethanone.

Molecular Properties

Compound Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-quinolin-5-ylethanone
PubChem CID119098937
Molecular FormulaC33H30F3N7O
Molecular Weight597.65 g/mol
Exact Mass597.25
IUPAC Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-quinolin-5-ylethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc5ncccc45)CC3)nc2)c1
InChIInChI=1S/C33H30F3N7O/c1-21-16-28(41-31(17-21)42-30-19-24(9-13-38-30)33(34,35)36)23-7-8-29(39-20-23)40-25-10-14-43(15-11-25)32(44)18-22-4-2-6-27-26(22)5-3-12-37-27/h2-9,12-13,16-17,19-20,25H,10-11,14-15,18H2,1H3,(H,39,40)(H,38,41,42)
InChIKeyOGHAYIHEKYFQHQ-UHFFFAOYSA-N
XLogP6.80
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 56.80
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-quinolin-5-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-quinolin-5-ylethanone (CID 119098937) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-quinolin-5-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-quinolin-5-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-quinolin-5-ylethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc5ncccc45)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-quinolin-5-ylethanone?
The InChIKey is OGHAYIHEKYFQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O/c1-21-16-28(41-31(17-21)42-30-19-24(9-13-38-30)33(34,35)36)23-7-8-29(39-20-23)40-25-10-14-43(15-11-25)32(44)18-22-4-2-6-27-26(22)5-3-12-37-27/h2-9,12-13,16-17,19-20,25H,10-11,14-15,18H2,1H3,(H,39,40)(H,38,41,42).
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-quinolin-5-ylethanone?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-quinolin-5-ylethanone has a molecular weight of 597.65 g/mol, XLogP of 6.80, 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-quinolin-5-ylethanone is sourced from PubChem (CID 119098937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).