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

C24H26F3N5O2S — CID 130437276

IUPAC(3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCCN1C[C@@H](O)[C@@H](C)N(C(=O)Nc2nc(C)c(C)s2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C24H26F3N5O2S/c1-5-31-12-20(33)14(3)32(23(34)30-22-28-13(2)15(4)35-22)21-19(31)10-9-18(29-21)16-7-6-8-17(11-16)24(25,26)27/h6-11,14,20,33H,5,12H2,1-4H3,(H,28,30,34)/t14-,20-/m1/s1
InChIKeyZRFMJABJTYKWEU-JLTOFOAXSA-N
MW505.57 g/mol
LogP5.47
Rot. Bonds3

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

(3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 130437276) has the molecular formula C24H26F3N5O2S and a molecular weight of 505.57 g/mol. Its IUPAC name is (3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID130437276
Molecular FormulaC24H26F3N5O2S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC Name(3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCCN1C[C@@H](O)[C@@H](C)N(C(=O)Nc2nc(C)c(C)s2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C24H26F3N5O2S/c1-5-31-12-20(33)14(3)32(23(34)30-22-28-13(2)15(4)35-22)21-19(31)10-9-18(29-21)16-7-6-8-17(11-16)24(25,26)27/h6-11,14,20,33H,5,12H2,1-4H3,(H,28,30,34)/t14-,20-/m1/s1
InChIKeyZRFMJABJTYKWEU-JLTOFOAXSA-N
XLogP5.47
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide with MolForge

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-10-hydroxy-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675865
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968995
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968983
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
(9S)-5-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969228
(9R)-5-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969152
(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
(9S)-N-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969005
(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)-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
(9S)-N-(2-tert-butylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969016
N'-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501440

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of (3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 130437276) is (3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for (3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for (3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is CCN1C[C@@H](O)[C@@H](C)N(C(=O)Nc2nc(C)c(C)s2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of (3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is ZRFMJABJTYKWEU-JLTOFOAXSA-N. The full InChI is InChI=1S/C24H26F3N5O2S/c1-5-31-12-20(33)14(3)32(23(34)30-22-28-13(2)15(4)35-22)21-19(31)10-9-18(29-21)16-7-6-8-17(11-16)24(25,26)27/h6-11,14,20,33H,5,12H2,1-4H3,(H,28,30,34)/t14-,20-/m1/s1.
What are the key properties of (3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
(3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-ethyl-3-hydroxy-4-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 130437276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).