(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

C23H24F3N5O — CID 123330169

IUPAC(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
SMILESCc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3NCC[C@@H]2C)[nH]c1C
InChIInChI=1S/C23H24F3N5O/c1-13-11-20(28-15(13)3)30-22(32)31-14(2)9-10-27-19-8-7-18(29-21(19)31)16-5-4-6-17(12-16)23(24,25)26/h4-8,11-12,14,27-28H,9-10H2,1-3H3,(H,30,32)/t14-/m0/s1
InChIKeyUKJUINZLOYCWHR-AWEZNQCLSA-N
MW443.47 g/mol
LogP5.95
Rot. Bonds2

About (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

(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 (PubChem CID 123330169) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123330169
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name(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
SMILESCc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3NCC[C@@H]2C)[nH]c1C
InChIInChI=1S/C23H24F3N5O/c1-13-11-20(28-15(13)3)30-22(32)31-14(2)9-10-27-19-8-7-18(29-21(19)31)16-5-4-6-17(12-16)23(24,25)26/h4-8,11-12,14,27-28H,9-10H2,1-3H3,(H,30,32)/t14-/m0/s1
InChIKeyUKJUINZLOYCWHR-AWEZNQCLSA-N
XLogP5.95
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(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
(4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118133070
N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine
CID 118124820
(4R)-4-methyl-7-phenyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125294
(4R)-7-(3-cyanophenyl)-4-methyl-N-pyrazin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124808
(4R)-N-[6-(furan-3-yl)-2-pyridinyl]-4-methyl-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 158711370
(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
(4R)-4-methyl-7-(5-methyl-3-pyridinyl)-N-pyrimidin-4-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124863
N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124647

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3NCC[C@@H]2C)[nH]c1C.
What is the InChIKey of (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?
The InChIKey is UKJUINZLOYCWHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-13-11-20(28-15(13)3)30-22(32)31-14(2)9-10-27-19-8-7-18(29-21(19)31)16-5-4-6-17(12-16)23(24,25)26/h4-8,11-12,14,27-28H,9-10H2,1-3H3,(H,30,32)/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.47 g/mol, XLogP of 5.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123330169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).