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

C23H29ClF5N5O4S — CID 146286157

IUPAC4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NCC(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C23H29ClF5N5O4S/c1-4-34-19(15-10-30-16(9-13(15)2)31-12-22(25,26)23(27,28)29)17(24)18(33-34)20(35)32-11-21(36)7-5-14(6-8-21)39(3,37)38/h9-10,14,36H,4-8,11-12H2,1-3H3,(H,30,31)(H,32,35)
InChIKeySSDSQYKENNTMQQ-UHFFFAOYSA-N
MW602.03 g/mol
LogP3.98
Rot. Bonds9

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

4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide (PubChem CID 146286157) has the molecular formula C23H29ClF5N5O4S and a molecular weight of 602.03 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide
PubChem CID146286157
Molecular FormulaC23H29ClF5N5O4S
Molecular Weight602.03 g/mol
Exact Mass601.15
IUPAC Name4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NCC(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C23H29ClF5N5O4S/c1-4-34-19(15-10-30-16(9-13(15)2)31-12-22(25,26)23(27,28)29)17(24)18(33-34)20(35)32-11-21(36)7-5-14(6-8-21)39(3,37)38/h9-10,14,36H,4-8,11-12H2,1-3H3,(H,30,31)(H,32,35)
InChIKeySSDSQYKENNTMQQ-UHFFFAOYSA-N
XLogP3.98
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.03
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide (CID 146286157) is 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-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-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(NCC(F)(F)C(F)(F)F)cc1C.
What is the InChIKey of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide?
The InChIKey is SSDSQYKENNTMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF5N5O4S/c1-4-34-19(15-10-30-16(9-13(15)2)31-12-22(25,26)23(27,28)29)17(24)18(33-34)20(35)32-11-21(36)7-5-14(6-8-21)39(3,37)38/h9-10,14,36H,4-8,11-12H2,1-3H3,(H,30,31)(H,32,35).
What are the key properties of 4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide?
4-chloro-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-[4-methyl-6-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide has a molecular weight of 602.03 g/mol, XLogP of 3.98, 9 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-(2,2,3,3,3-pentafluoropropylamino)-3-pyridinyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).