1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C26H37F3N4O4S — CID 146287384

IUPAC1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCc1c(C(=O)NCC2CCC(S(C)(=O)=O)CC2)nn(CC)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC
InChIInChI=1S/C26H37F3N4O4S/c1-6-20-23(25(34)30-15-17-8-11-19(12-9-17)38(5,35)36)32-33(7-2)24(20)21-13-10-18(14-22(21)37-4)31-16(3)26(27,28)29/h10,13-14,16-17,19,31H,6-9,11-12,15H2,1-5H3,(H,30,34)/t16-,17?,19?/m1/s1
InChIKeyLRRJBKYTCOACIG-LRYGQEGESA-N
MW558.67 g/mol
LogP4.84
Rot. Bonds10

About 1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287384) has the molecular formula C26H37F3N4O4S and a molecular weight of 558.67 g/mol. Its IUPAC name is 1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146287384
Molecular FormulaC26H37F3N4O4S
Molecular Weight558.67 g/mol
Exact Mass558.25
IUPAC Name1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCc1c(C(=O)NCC2CCC(S(C)(=O)=O)CC2)nn(CC)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC
InChIInChI=1S/C26H37F3N4O4S/c1-6-20-23(25(34)30-15-17-8-11-19(12-9-17)38(5,35)36)32-33(7-2)24(20)21-13-10-18(14-22(21)37-4)31-16(3)26(27,28)29/h10,13-14,16-17,19,31H,6-9,11-12,15H2,1-5H3,(H,30,34)/t16-,17?,19?/m1/s1
InChIKeyLRRJBKYTCOACIG-LRYGQEGESA-N
XLogP4.84
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287384) is 1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCc1c(C(=O)NCC2CCC(S(C)(=O)=O)CC2)nn(CC)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC.
What is the InChIKey of 1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is LRRJBKYTCOACIG-LRYGQEGESA-N. The full InChI is InChI=1S/C26H37F3N4O4S/c1-6-20-23(25(34)30-15-17-8-11-19(12-9-17)38(5,35)36)32-33(7-2)24(20)21-13-10-18(14-22(21)37-4)31-16(3)26(27,28)29/h10,13-14,16-17,19,31H,6-9,11-12,15H2,1-5H3,(H,30,34)/t16-,17?,19?/m1/s1.
What are the key properties of 1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 558.67 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).