(3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C22H21F3N6O4 — CID 163719488

IUPAC(3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@H](O)CNc3ccc(-c4cccc(C(F)(F)F)c4)nc32)nc(OC)n1
InChIInChI=1S/C22H21F3N6O4/c1-34-18-9-17(28-20(30-18)35-2)29-21(33)31-11-14(32)10-26-16-7-6-15(27-19(16)31)12-4-3-5-13(8-12)22(23,24)25/h3-9,14,26,32H,10-11H2,1-2H3,(H,28,29,30,33)/t14-/m1/s1
InChIKeyKQGXWJKJGFIURC-CQSZACIVSA-N
MW490.44 g/mol
LogP3.40
Rot. Bonds4

About (3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

(3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 163719488) has the molecular formula C22H21F3N6O4 and a molecular weight of 490.44 g/mol. Its IUPAC name is (3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID163719488
Molecular FormulaC22H21F3N6O4
Molecular Weight490.44 g/mol
Exact Mass490.16
IUPAC Name(3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@H](O)CNc3ccc(-c4cccc(C(F)(F)F)c4)nc32)nc(OC)n1
InChIInChI=1S/C22H21F3N6O4/c1-34-18-9-17(28-20(30-18)35-2)29-21(33)31-11-14(32)10-26-16-7-6-15(27-19(16)31)12-4-3-5-13(8-12)22(23,24)25/h3-9,14,26,32H,10-11H2,1-2H3,(H,28,29,30,33)/t14-/m1/s1
InChIKeyKQGXWJKJGFIURC-CQSZACIVSA-N
XLogP3.40
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-tert-butylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124695
N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125184
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-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118124781
N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124647
N-(3-phenylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125146
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-[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
(6R)-N-(6-methoxypyrimidin-4-yl)-10-[3-(trifluoromethyl)phenyl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 118974231
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
(4R)-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118133077
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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of (3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 163719488) is (3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for (3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for (3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is COc1cc(NC(=O)N2C[C@H](O)CNc3ccc(-c4cccc(C(F)(F)F)c4)nc32)nc(OC)n1.
What is the InChIKey of (3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is KQGXWJKJGFIURC-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21F3N6O4/c1-34-18-9-17(28-20(30-18)35-2)29-21(33)31-11-14(32)10-26-16-7-6-15(27-19(16)31)12-4-3-5-13(8-12)22(23,24)25/h3-9,14,26,32H,10-11H2,1-2H3,(H,28,29,30,33)/t14-/m1/s1.
What are the key properties of (3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
(3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 490.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 163719488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).