2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide

C21H19F3N6O — CID 24785963

IUPAC2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)13-3-5-14(6-4-13)29-19-15-7-10-30(11-8-17(15)27-12-28-19)20-16(18(25)31)2-1-9-26-20/h1-6,9,12H,7-8,10-11H2,(H2,25,31)(H,27,28,29)
InChIKeyLOAYGWDGCQXPQT-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.34
Rot. Bonds4

About 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide

2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide (PubChem CID 24785963) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide
PubChem CID24785963
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)13-3-5-14(6-4-13)29-19-15-7-10-30(11-8-17(15)27-12-28-19)20-16(18(25)31)2-1-9-26-20/h1-6,9,12H,7-8,10-11H2,(H2,25,31)(H,27,28,29)
InChIKeyLOAYGWDGCQXPQT-UHFFFAOYSA-N
XLogP3.34
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Defactinib
CID 25117126
N-(4-(1-Cyanocyclopentyl)phenyl)-2-((4-pyridinylmethyl)amino)-3-pyridinecarboxamide
CID 11315474
Jnj-38893777
CID 16742146
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
Unii-O3pen5V8WL
CID 453331
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
Jnk-IN-7
CID 57340685
6-cyclopropyl-N-[2-(dimethylcarbamoyl)-3-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548152
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
Cgp-53716
CID 9864718
N11-Ethyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453308

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide (CID 24785963) is 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide is NC(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide?
The InChIKey is LOAYGWDGCQXPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c22-21(23,24)13-3-5-14(6-4-13)29-19-15-7-10-30(11-8-17(15)27-12-28-19)20-16(18(25)31)2-1-9-26-20/h1-6,9,12H,7-8,10-11H2,(H2,25,31)(H,27,28,29).
What are the key properties of 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide?
2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 24785963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).