N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C20H17F3N6O — CID 118124647

IUPACN-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESO=C(Nc1cncnc1)N1CCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C20H17F3N6O/c21-20(22,23)14-4-1-3-13(9-14)16-5-6-17-18(28-16)29(8-2-7-26-17)19(30)27-15-10-24-12-25-11-15/h1,3-6,9-12,26H,2,7-8H2,(H,27,30)
InChIKeyLYIMWYZFKFKFFT-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.41
Rot. Bonds2

About N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118124647) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118124647
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC NameN-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESO=C(Nc1cncnc1)N1CCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C20H17F3N6O/c21-20(22,23)14-4-1-3-13(9-14)16-5-6-17-18(28-16)29(8-2-7-26-17)19(30)27-15-10-24-12-25-11-15/h1,3-6,9-12,26H,2,7-8H2,(H,27,30)
InChIKeyLYIMWYZFKFKFFT-UHFFFAOYSA-N
XLogP4.41
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-phenylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125146
N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125184
N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118133066
N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118132992
N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
CID 118124666
N-(2-tert-butylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124695
N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124669
N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125157
N-(5-fluoro-3-pyridinyl)-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124828
N-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124714
N-pyrazin-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
CID 118125010
7-phenyl-N-pyridin-4-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124738

Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118124647) is N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is O=C(Nc1cncnc1)N1CCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is LYIMWYZFKFKFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c21-20(22,23)14-4-1-3-13(9-14)16-5-6-17-18(28-16)29(8-2-7-26-17)19(30)27-15-10-24-12-25-11-15/h1,3-6,9-12,26H,2,7-8H2,(H,27,30).
What are the key properties of N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118124647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).