4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C23H31ClF3N5O4S — CID 146286360

IUPAC4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(N[C@H](C)C(F)(F)F)cc1OC
InChIInChI=1S/C23H31ClF3N5O4S/c1-5-32-21(16-12-28-18(10-17(16)36-3)30-13(2)23(25,26)27)19(24)20(31-32)22(33)29-11-14-6-8-15(9-7-14)37(4,34)35/h10,12-15H,5-9,11H2,1-4H3,(H,28,30)(H,29,33)/t13-,14?,15?/m1/s1
InChIKeyFPRUJLLMMGTSLP-WLYUNCDWSA-N
MW566.05 g/mol
LogP4.32
Rot. Bonds9

About 4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146286360) has the molecular formula C23H31ClF3N5O4S and a molecular weight of 566.05 g/mol. Its IUPAC name is 4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146286360
Molecular FormulaC23H31ClF3N5O4S
Molecular Weight566.05 g/mol
Exact Mass565.17
IUPAC Name4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(N[C@H](C)C(F)(F)F)cc1OC
InChIInChI=1S/C23H31ClF3N5O4S/c1-5-32-21(16-12-28-18(10-17(16)36-3)30-13(2)23(25,26)27)19(24)20(31-32)22(33)29-11-14-6-8-15(9-7-14)37(4,34)35/h10,12-15H,5-9,11H2,1-4H3,(H,28,30)(H,29,33)/t13-,14?,15?/m1/s1
InChIKeyFPRUJLLMMGTSLP-WLYUNCDWSA-N
XLogP4.32
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.05
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146286360) is 4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1cnc(N[C@H](C)C(F)(F)F)cc1OC.
What is the InChIKey of 4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is FPRUJLLMMGTSLP-WLYUNCDWSA-N. The full InChI is InChI=1S/C23H31ClF3N5O4S/c1-5-32-21(16-12-28-18(10-17(16)36-3)30-13(2)23(25,26)27)19(24)20(31-32)22(33)29-11-14-6-8-15(9-7-14)37(4,34)35/h10,12-15H,5-9,11H2,1-4H3,(H,28,30)(H,29,33)/t13-,14?,15?/m1/s1.
What are the key properties of 4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
4-chloro-1-ethyl-5-[4-methoxy-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 566.05 g/mol, XLogP of 4.32, 9 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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-3-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).