3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide

C53H54ClF3N10O2 — CID 87387042

IUPAC3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4cc(C(F)(F)F)ccc4Cl)CC3)nc2)c(-c2ccc(N3CCCN(Cc4ccccc4N(C)C)CC3)nc2C(N)=O)c1-c1ccc(C#N)cc1
InChIInChI=1S/C53H54ClF3N10O2/c1-35-10-17-43(52(69)61-41-16-20-46(60-32-41)66-24-6-23-65(26-28-66)34-39-30-40(53(55,56)57)15-19-44(39)54)49(48(35)37-13-11-36(31-58)12-14-37)42-18-21-47(62-50(42)51(59)68)67-25-7-22-64(27-29-67)33-38-8-4-5-9-45(38)63(2)3/h4-5,8-21,30,32H,6-7,22-29,33-34H2,1-3H3,(H2,59,68)(H,61,69)
InChIKeyIGOOHDJEBVVYKF-UHFFFAOYSA-N
MW955.53 g/mol
LogP9.50
Rot. Bonds12

About 3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide

3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide (PubChem CID 87387042) has the molecular formula C53H54ClF3N10O2 and a molecular weight of 955.53 g/mol. Its IUPAC name is 3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
PubChem CID87387042
Molecular FormulaC53H54ClF3N10O2
Molecular Weight955.53 g/mol
Exact Mass954.41
IUPAC Name3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4cc(C(F)(F)F)ccc4Cl)CC3)nc2)c(-c2ccc(N3CCCN(Cc4ccccc4N(C)C)CC3)nc2C(N)=O)c1-c1ccc(C#N)cc1
InChIInChI=1S/C53H54ClF3N10O2/c1-35-10-17-43(52(69)61-41-16-20-46(60-32-41)66-24-6-23-65(26-28-66)34-39-30-40(53(55,56)57)15-19-44(39)54)49(48(35)37-13-11-36(31-58)12-14-37)42-18-21-47(62-50(42)51(59)68)67-25-7-22-64(27-29-67)33-38-8-4-5-9-45(38)63(2)3/h4-5,8-21,30,32H,6-7,22-29,33-34H2,1-3H3,(H2,59,68)(H,61,69)
InChIKeyIGOOHDJEBVVYKF-UHFFFAOYSA-N
XLogP9.50
TPSA137.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.53
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The IUPAC name of 3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide (CID 87387042) is 3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4cc(C(F)(F)F)ccc4Cl)CC3)nc2)c(-c2ccc(N3CCCN(Cc4ccccc4N(C)C)CC3)nc2C(N)=O)c1-c1ccc(C#N)cc1.
What is the InChIKey of 3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The InChIKey is IGOOHDJEBVVYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54ClF3N10O2/c1-35-10-17-43(52(69)61-41-16-20-46(60-32-41)66-24-6-23-65(26-28-66)34-39-30-40(53(55,56)57)15-19-44(39)54)49(48(35)37-13-11-36(31-58)12-14-37)42-18-21-47(62-50(42)51(59)68)67-25-7-22-64(27-29-67)33-38-8-4-5-9-45(38)63(2)3/h4-5,8-21,30,32H,6-7,22-29,33-34H2,1-3H3,(H2,59,68)(H,61,69).
What are the key properties of 3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide has a molecular weight of 955.53 g/mol, XLogP of 9.50, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]carbamoyl]-2-(4-cyanophenyl)-3-methylphenyl]-6-[4-[[2-(dimethylamino)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 87387042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).