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

C24H22F3N5O3 — CID 90119255

IUPAC5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide
SMILESC=C(F)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H22F3N5O3/c1-13(25)24(34)31-10-2-3-16(12-31)32-22(28)20(23(29)33)21(30-32)14-4-7-17(8-5-14)35-19-9-6-15(26)11-18(19)27/h4-9,11,16H,1-3,10,12,28H2,(H2,29,33)/t16-/m1/s1
InChIKeyHDJDUEDKKGDEPE-MRXNPFEDSA-N
MW485.47 g/mol
LogP3.95
Rot. Bonds6

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

5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 90119255) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide
PubChem CID90119255
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide
SMILESC=C(F)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H22F3N5O3/c1-13(25)24(34)31-10-2-3-16(12-31)32-22(28)20(23(29)33)21(30-32)14-4-7-17(8-5-14)35-19-9-6-15(26)11-18(19)27/h4-9,11,16H,1-3,10,12,28H2,(H2,29,33)/t16-/m1/s1
InChIKeyHDJDUEDKKGDEPE-MRXNPFEDSA-N
XLogP3.95
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.95
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-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide (CID 90119255) is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-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-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide is C=C(F)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-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is HDJDUEDKKGDEPE-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-13(25)24(34)31-10-2-3-16(12-31)32-22(28)20(23(29)33)21(30-32)14-4-7-17(8-5-14)35-19-9-6-15(26)11-18(19)27/h4-9,11,16H,1-3,10,12,28H2,(H2,29,33)/t16-/m1/s1.
What are the key properties of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90119255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).