(4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

C23H22F3N5O — CID 130436988

IUPAC(4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESC[C@@H]1CCN(C)c2ccc(-c3cccc(C(F)(F)F)c3)nc2N1C(=O)Nc1cccnc1
InChIInChI=1S/C23H22F3N5O/c1-15-10-12-30(2)20-9-8-19(16-5-3-6-17(13-16)23(24,25)26)29-21(20)31(15)22(32)28-18-7-4-11-27-14-18/h3-9,11,13-15H,10,12H2,1-2H3,(H,28,32)/t15-/m1/s1
InChIKeyXPOYQFQKIPAIDC-OAHLLOKOSA-N
MW441.46 g/mol
LogP5.43
Rot. Bonds2

About (4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

(4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 130436988) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is (4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID130436988
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name(4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESC[C@@H]1CCN(C)c2ccc(-c3cccc(C(F)(F)F)c3)nc2N1C(=O)Nc1cccnc1
InChIInChI=1S/C23H22F3N5O/c1-15-10-12-30(2)20-9-8-19(16-5-3-6-17(13-16)23(24,25)26)29-21(20)31(15)22(32)28-18-7-4-11-27-14-18/h3-9,11,13-15H,10,12H2,1-2H3,(H,28,32)/t15-/m1/s1
InChIKeyXPOYQFQKIPAIDC-OAHLLOKOSA-N
XLogP5.43
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130437291
1-methyl-N-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 53233342
(4R)-7-(2-fluoro-4-pyridinyl)-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130436643
(4R)-N-(3-ethylphenyl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125251
(4R)-4-methyl-N-(3-propylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118132970
(9S)-N-phenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968965
(4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130437109
(4S)-N-(4,5-dimethyl-1H-pyrrol-2-yl)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 123330169
(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 86292811
N-pyridin-3-yl-2-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide
CID 58484049
N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675904
(4R)-4-methyl-N-quinoxalin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124707

Frequently Asked Questions

What is the IUPAC name of (4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of (4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 130436988) is (4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for (4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for (4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is C[C@@H]1CCN(C)c2ccc(-c3cccc(C(F)(F)F)c3)nc2N1C(=O)Nc1cccnc1.
What is the InChIKey of (4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is XPOYQFQKIPAIDC-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-15-10-12-30(2)20-9-8-19(16-5-3-6-17(13-16)23(24,25)26)29-21(20)31(15)22(32)28-18-7-4-11-27-14-18/h3-9,11,13-15H,10,12H2,1-2H3,(H,28,32)/t15-/m1/s1.
What are the key properties of (4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
(4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 130436988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).