4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide

C22H26F3N7O4S — CID 89462651

IUPAC4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C22H26F3N7O4S/c1-14(2)28-20(34)31-11-8-21(7-10-26,9-12-31)32-13-17(18(27)33)19(30-32)29-15-3-5-16(6-4-15)37(35,36)22(23,24)25/h3-6,13-14H,7-9,11-12H2,1-2H3,(H2,27,33)(H,28,34)(H,29,30)
InChIKeyTXIKSAFNAMPZNK-UHFFFAOYSA-N
MW541.56 g/mol
LogP2.84
Rot. Bonds7

About 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide

4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 89462651) has the molecular formula C22H26F3N7O4S and a molecular weight of 541.56 g/mol. Its IUPAC name is 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID89462651
Molecular FormulaC22H26F3N7O4S
Molecular Weight541.56 g/mol
Exact Mass541.17
IUPAC Name4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C22H26F3N7O4S/c1-14(2)28-20(34)31-11-8-21(7-10-26,9-12-31)32-13-17(18(27)33)19(30-32)29-15-3-5-16(6-4-15)37(35,36)22(23,24)25/h3-6,13-14H,7-9,11-12H2,1-2H3,(H2,27,33)(H,28,34)(H,29,30)
InChIKeyTXIKSAFNAMPZNK-UHFFFAOYSA-N
XLogP2.84
TPSA163.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide (CID 89462651) is 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide is CC(C)NC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is TXIKSAFNAMPZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O4S/c1-14(2)28-20(34)31-11-8-21(7-10-26,9-12-31)32-13-17(18(27)33)19(30-32)29-15-3-5-16(6-4-15)37(35,36)22(23,24)25/h3-6,13-14H,7-9,11-12H2,1-2H3,(H2,27,33)(H,28,34)(H,29,30).
What are the key properties of 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide?
4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 89462651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).