5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide

C25H23F4N5O3 — CID 118445273

IUPAC5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn(C2CCCN(C(=O)/C=C/C(F)F)C2)c1N
InChIInChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+
InChIKeyKSNRPWDSUMXQLE-MDZDMXLPSA-N
MW517.48 g/mol
LogP4.29
Rot. Bonds7

About 5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 118445273) has the molecular formula C25H23F4N5O3 and a molecular weight of 517.48 g/mol. Its IUPAC name is 5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
PubChem CID118445273
Molecular FormulaC25H23F4N5O3
Molecular Weight517.48 g/mol
Exact Mass517.17
IUPAC Name5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn(C2CCCN(C(=O)/C=C/C(F)F)C2)c1N
InChIInChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+
InChIKeyKSNRPWDSUMXQLE-MDZDMXLPSA-N
XLogP4.29
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide (CID 118445273) is 5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn(C2CCCN(C(=O)/C=C/C(F)F)C2)c1N.
What is the InChIKey of 5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is KSNRPWDSUMXQLE-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+.
What are the key properties of 5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 517.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118445273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).