4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C28H39ClF3N5O4S — CID 146286235

IUPAC4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NCC2CCC(C(F)(F)F)CC2)cc1OC
InChIInChI=1S/C28H39ClF3N5O4S/c1-4-37-26(24(29)25(36-37)27(38)35-15-18-7-11-20(12-8-18)42(3,39)40)21-16-34-23(13-22(21)41-2)33-14-17-5-9-19(10-6-17)28(30,31)32/h13,16-20H,4-12,14-15H2,1-3H3,(H,33,34)(H,35,38)
InChIKeyNIRSYSNKEZAJEZ-UHFFFAOYSA-N
MW634.17 g/mol
LogP5.74
Rot. Bonds10

About 4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146286235) has the molecular formula C28H39ClF3N5O4S and a molecular weight of 634.17 g/mol. Its IUPAC name is 4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146286235
Molecular FormulaC28H39ClF3N5O4S
Molecular Weight634.17 g/mol
Exact Mass633.24
IUPAC Name4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NCC2CCC(C(F)(F)F)CC2)cc1OC
InChIInChI=1S/C28H39ClF3N5O4S/c1-4-37-26(24(29)25(36-37)27(38)35-15-18-7-11-20(12-8-18)42(3,39)40)21-16-34-23(13-22(21)41-2)33-14-17-5-9-19(10-6-17)28(30,31)32/h13,16-20H,4-12,14-15H2,1-3H3,(H,33,34)(H,35,38)
InChIKeyNIRSYSNKEZAJEZ-UHFFFAOYSA-N
XLogP5.74
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.17
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146286235) is 4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NCC2CCC(C(F)(F)F)CC2)cc1OC.
What is the InChIKey of 4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is NIRSYSNKEZAJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClF3N5O4S/c1-4-37-26(24(29)25(36-37)27(38)35-15-18-7-11-20(12-8-18)42(3,39)40)21-16-34-23(13-22(21)41-2)33-14-17-5-9-19(10-6-17)28(30,31)32/h13,16-20H,4-12,14-15H2,1-3H3,(H,33,34)(H,35,38).
What are the key properties of 4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 634.17 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-5-[4-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).