N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide

C30H30F3N7O — CID 155688878

IUPACN-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
SMILESCCN1CCCC(c2cc(NC(=O)c3cnc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C30H30F3N7O/c1-3-40-11-5-7-21(18-40)22-12-24(30(31,32)33)15-25(13-22)37-28(41)23-14-27(19(2)36-17-23)39-29-35-10-8-26(38-29)20-6-4-9-34-16-20/h4,6,8-10,12-17,21H,3,5,7,11,18H2,1-2H3,(H,37,41)(H,35,38,39)
InChIKeyQBMVIUZWWCHAGG-UHFFFAOYSA-N
MW561.61 g/mol
LogP6.46
Rot. Bonds7

About N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide

N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide (PubChem CID 155688878) has the molecular formula C30H30F3N7O and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
PubChem CID155688878
Molecular FormulaC30H30F3N7O
Molecular Weight561.61 g/mol
Exact Mass561.25
IUPAC NameN-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
SMILESCCN1CCCC(c2cc(NC(=O)c3cnc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C30H30F3N7O/c1-3-40-11-5-7-21(18-40)22-12-24(30(31,32)33)15-25(13-22)37-28(41)23-14-27(19(2)36-17-23)39-29-35-10-8-26(38-29)20-6-4-9-34-16-20/h4,6,8-10,12-17,21H,3,5,7,11,18H2,1-2H3,(H,37,41)(H,35,38,39)
InChIKeyQBMVIUZWWCHAGG-UHFFFAOYSA-N
XLogP6.46
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide (CID 155688878) is N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide is CCN1CCCC(c2cc(NC(=O)c3cnc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?
The InChIKey is QBMVIUZWWCHAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O/c1-3-40-11-5-7-21(18-40)22-12-24(30(31,32)33)15-25(13-22)37-28(41)23-14-27(19(2)36-17-23)39-29-35-10-8-26(38-29)20-6-4-9-34-16-20/h4,6,8-10,12-17,21H,3,5,7,11,18H2,1-2H3,(H,37,41)(H,35,38,39).
What are the key properties of N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?
N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 561.61 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 155688878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).