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

C27H30F2N6O3 — CID 90136348

IUPAC5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C27H30F2N6O3/c1-33(2)13-4-6-23(36)34-14-3-5-19(16-34)35-26(30)24(27(31)37)25(32-35)17-7-10-20(11-8-17)38-22-12-9-18(28)15-21(22)29/h4,6-12,15,19H,3,5,13-14,16,30H2,1-2H3,(H2,31,37)/b6-4+/t19-/m1/s1
InChIKeyAVBJNQBGNDBYNQ-FHHGHWCOSA-N
MW524.57 g/mol
LogP3.58
Rot. Bonds8

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

5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 90136348) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
PubChem CID90136348
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C27H30F2N6O3/c1-33(2)13-4-6-23(36)34-14-3-5-19(16-34)35-26(30)24(27(31)37)25(32-35)17-7-10-20(11-8-17)38-22-12-9-18(28)15-21(22)29/h4,6-12,15,19H,3,5,13-14,16,30H2,1-2H3,(H2,31,37)/b6-4+/t19-/m1/s1
InChIKeyAVBJNQBGNDBYNQ-FHHGHWCOSA-N
XLogP3.58
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide (CID 90136348) is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide is CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is AVBJNQBGNDBYNQ-FHHGHWCOSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-33(2)13-4-6-23(36)34-14-3-5-19(16-34)35-26(30)24(27(31)37)25(32-35)17-7-10-20(11-8-17)38-22-12-9-18(28)15-21(22)29/h4,6-12,15,19H,3,5,13-14,16,30H2,1-2H3,(H2,31,37)/b6-4+/t19-/m1/s1.
What are the key properties of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90136348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).