5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C23H21F2N5O3 — CID 75202757

IUPAC5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cc(F)cc(F)c4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C23H21F2N5O3/c1-2-19(31)29-8-7-16(12-29)30-22(26)20(23(27)32)21(28-30)13-3-5-17(6-4-13)33-18-10-14(24)9-15(25)11-18/h2-6,9-11,16H,1,7-8,12,26H2,(H2,27,32)/t16-/m1/s1
InChIKeyFNUPOELEUOJMKG-MRXNPFEDSA-N
MW453.45 g/mol
LogP3.26
Rot. Bonds6

About 5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 75202757) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID75202757
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cc(F)cc(F)c4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C23H21F2N5O3/c1-2-19(31)29-8-7-16(12-29)30-22(26)20(23(27)32)21(28-30)13-3-5-17(6-4-13)33-18-10-14(24)9-15(25)11-18/h2-6,9-11,16H,1,7-8,12,26H2,(H2,27,32)/t16-/m1/s1
InChIKeyFNUPOELEUOJMKG-MRXNPFEDSA-N
XLogP3.26
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.26
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-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 75202757) is 5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cc(F)cc(F)c4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is FNUPOELEUOJMKG-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-2-19(31)29-8-7-16(12-29)30-22(26)20(23(27)32)21(28-30)13-3-5-17(6-4-13)33-18-10-14(24)9-15(25)11-18/h2-6,9-11,16H,1,7-8,12,26H2,(H2,27,32)/t16-/m1/s1.
What are the key properties of 5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 3.26, 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-(3,5-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 75202757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).