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

C24H20F3N7OS — CID 118125169

IUPAC(4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESC[C@@H]1CCNc2ccc(-c3cccc(C(F)(F)F)c3)nc2N1C(=O)Nc1nnc(-c2cccnc2)s1
InChIInChI=1S/C24H20F3N7OS/c1-14-9-11-29-19-8-7-18(15-4-2-6-17(12-15)24(25,26)27)30-20(19)34(14)23(35)31-22-33-32-21(36-22)16-5-3-10-28-13-16/h2-8,10,12-14,29H,9,11H2,1H3,(H,31,33,35)/t14-/m1/s1
InChIKeyVPWPRXYXMKPCJY-CQSZACIVSA-N
MW511.53 g/mol
LogP5.92
Rot. Bonds3

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

(4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118125169) has the molecular formula C24H20F3N7OS and a molecular weight of 511.53 g/mol. Its IUPAC name is (4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118125169
Molecular FormulaC24H20F3N7OS
Molecular Weight511.53 g/mol
Exact Mass511.14
IUPAC Name(4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESC[C@@H]1CCNc2ccc(-c3cccc(C(F)(F)F)c3)nc2N1C(=O)Nc1nnc(-c2cccnc2)s1
InChIInChI=1S/C24H20F3N7OS/c1-14-9-11-29-19-8-7-18(15-4-2-6-17(12-15)24(25,26)27)30-20(19)34(14)23(35)31-22-33-32-21(36-22)16-5-3-10-28-13-16/h2-8,10,12-14,29H,9,11H2,1H3,(H,31,33,35)/t14-/m1/s1
InChIKeyVPWPRXYXMKPCJY-CQSZACIVSA-N
XLogP5.92
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of (4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118125169) is (4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for (4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is C[C@@H]1CCNc2ccc(-c3cccc(C(F)(F)F)c3)nc2N1C(=O)Nc1nnc(-c2cccnc2)s1.
What is the InChIKey of (4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is VPWPRXYXMKPCJY-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20F3N7OS/c1-14-9-11-29-19-8-7-18(15-4-2-6-17(12-15)24(25,26)27)30-20(19)34(14)23(35)31-22-33-32-21(36-22)16-5-3-10-28-13-16/h2-8,10,12-14,29H,9,11H2,1H3,(H,31,33,35)/t14-/m1/s1.
What are the key properties of (4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
(4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118125169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).