4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide

C24H33ClF3N5O4S — CID 146286153

IUPAC4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NC(C)(C)C(F)(F)F)cc1C
InChIInChI=1S/C24H33ClF3N5O4S/c1-6-33-20(16-12-29-17(11-14(16)2)31-22(3,4)24(26,27)28)18(25)19(32-33)21(34)30-13-23(35)9-7-15(8-10-23)38(5,36)37/h11-12,15,35H,6-10,13H2,1-5H3,(H,29,31)(H,30,34)
InChIKeyABENSPMUYUAYIU-UHFFFAOYSA-N
MW580.07 g/mol
LogP4.13
Rot. Bonds8

About 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide

4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide (PubChem CID 146286153) has the molecular formula C24H33ClF3N5O4S and a molecular weight of 580.07 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide
PubChem CID146286153
Molecular FormulaC24H33ClF3N5O4S
Molecular Weight580.07 g/mol
Exact Mass579.19
IUPAC Name4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NC(C)(C)C(F)(F)F)cc1C
InChIInChI=1S/C24H33ClF3N5O4S/c1-6-33-20(16-12-29-17(11-14(16)2)31-22(3,4)24(26,27)28)18(25)19(32-33)21(34)30-13-23(35)9-7-15(8-10-23)38(5,36)37/h11-12,15,35H,6-10,13H2,1-5H3,(H,29,31)(H,30,34)
InChIKeyABENSPMUYUAYIU-UHFFFAOYSA-N
XLogP4.13
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.07
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide with MolForge

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Related Compounds

US10975057, Example 33
CID 146286247
US10975057, Example 82
CID 146286264
US10975057, Example 49
CID 146286291
US10975057, Example 5
CID 146286319
US10975057, Example 32
CID 146286326
US10975057, Example 97
CID 156231188
US10975057, Example 1
CID 146286150
US10975057, Example 6
CID 146286156
US10975057, Example 2
CID 146286157
US10975057, Example 7
CID 146286158
US10975057, Example 35
CID 146286232
US10975057, Example 93
CID 146286240

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide (CID 146286153) is 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NC(C)(C)C(F)(F)F)cc1C.
What is the InChIKey of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide?
The InChIKey is ABENSPMUYUAYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClF3N5O4S/c1-6-33-20(16-12-29-17(11-14(16)2)31-22(3,4)24(26,27)28)18(25)19(32-33)21(34)30-13-23(35)9-7-15(8-10-23)38(5,36)37/h11-12,15,35H,6-10,13H2,1-5H3,(H,29,31)(H,30,34).
What are the key properties of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide?
4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide has a molecular weight of 580.07 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]-3-pyridinyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).