N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane

C37H49ClF3N5O3S — CID 145360217

IUPACN-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CN1CCN(c2ccc(-c3cc(C(=O)NC4CCCCC4)ccc3Cl)cc2NC(=O)c2ccc(OCCS(C)(C)C)nc2)CC1
InChIInChI=1S/C35H46ClN5O3S.C2H3F3/c1-40-16-18-41(19-17-40)32-14-11-25(29-22-26(10-13-30(29)36)34(42)38-28-8-6-5-7-9-28)23-31(32)39-35(43)27-12-15-33(37-24-27)44-20-21-45(2,3)4;1-2(3,4)5/h10-15,22-24,28H,5-9,16-21H2,1-4H3,(H,38,42)(H,39,43);1H3
InChIKeyWMWJZBUJFOFGCA-UHFFFAOYSA-N
MW736.35 g/mol
LogP8.11
Rot. Bonds10

About N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane

N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane (PubChem CID 145360217) has the molecular formula C37H49ClF3N5O3S and a molecular weight of 736.35 g/mol. Its IUPAC name is N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane.

Molecular Properties

Compound NameN-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane
PubChem CID145360217
Molecular FormulaC37H49ClF3N5O3S
Molecular Weight736.35 g/mol
Exact Mass735.32
IUPAC NameN-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CN1CCN(c2ccc(-c3cc(C(=O)NC4CCCCC4)ccc3Cl)cc2NC(=O)c2ccc(OCCS(C)(C)C)nc2)CC1
InChIInChI=1S/C35H46ClN5O3S.C2H3F3/c1-40-16-18-41(19-17-40)32-14-11-25(29-22-26(10-13-30(29)36)34(42)38-28-8-6-5-7-9-28)23-31(32)39-35(43)27-12-15-33(37-24-27)44-20-21-45(2,3)4;1-2(3,4)5/h10-15,22-24,28H,5-9,16-21H2,1-4H3,(H,38,42)(H,39,43);1H3
InChIKeyWMWJZBUJFOFGCA-UHFFFAOYSA-N
XLogP8.11
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.35
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane with MolForge

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Related Compounds

N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 163199817
N-[2-(4-methylpiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51111953
4-chloro-N-(4-hydroxycyclohexyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 123176097
6-butoxy-N-cycloheptylpyridine-3-carboxamide
CID 58368248
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4796502
cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 134144485
N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
CID 138578347
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 134143930
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253974
4-chloro-N-cyclohexyl-3-methylsulfonylbenzamide
CID 17456227

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane?
The IUPAC name of N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane (CID 145360217) is N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane.
What is the SMILES notation for N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane?
The canonical SMILES for N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane is CC(F)(F)F.CN1CCN(c2ccc(-c3cc(C(=O)NC4CCCCC4)ccc3Cl)cc2NC(=O)c2ccc(OCCS(C)(C)C)nc2)CC1.
What is the InChIKey of N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane?
The InChIKey is WMWJZBUJFOFGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN5O3S.C2H3F3/c1-40-16-18-41(19-17-40)32-14-11-25(29-22-26(10-13-30(29)36)34(42)38-28-8-6-5-7-9-28)23-31(32)39-35(43)27-12-15-33(37-24-27)44-20-21-45(2,3)4;1-2(3,4)5/h10-15,22-24,28H,5-9,16-21H2,1-4H3,(H,38,42)(H,39,43);1H3.
What are the key properties of N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane?
N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane has a molecular weight of 736.35 g/mol, XLogP of 8.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-chloro-5-(cyclohexylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide;1,1,1-trifluoroethane is sourced from PubChem (CID 145360217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).