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

C25H25F2N5O3 — CID 90136268

IUPAC5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
SMILESC/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C25H25F2N5O3/c1-2-4-21(33)31-12-3-5-17(14-31)32-24(28)22(25(29)34)23(30-32)15-6-9-18(10-7-15)35-20-11-8-16(26)13-19(20)27/h2,4,6-11,13,17H,3,5,12,14,28H2,1H3,(H2,29,34)/b4-2+/t17-/m1/s1
InChIKeyUITCIGKVGOPGJM-NKEDHYFDSA-N
MW481.50 g/mol
LogP4.04
Rot. Bonds6

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

5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 90136268) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is 5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
PubChem CID90136268
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Name5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
SMILESC/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C25H25F2N5O3/c1-2-4-21(33)31-12-3-5-17(14-31)32-24(28)22(25(29)34)23(30-32)15-6-9-18(10-7-15)35-20-11-8-16(26)13-19(20)27/h2,4,6-11,13,17H,3,5,12,14,28H2,1H3,(H2,29,34)/b4-2+/t17-/m1/s1
InChIKeyUITCIGKVGOPGJM-NKEDHYFDSA-N
XLogP4.04
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.04
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-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide (CID 90136268) is 5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide is 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-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is UITCIGKVGOPGJM-NKEDHYFDSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c1-2-4-21(33)31-12-3-5-17(14-31)32-24(28)22(25(29)34)23(30-32)15-6-9-18(10-7-15)35-20-11-8-16(26)13-19(20)27/h2,4,6-11,13,17H,3,5,12,14,28H2,1H3,(H2,29,34)/b4-2+/t17-/m1/s1.
What are the key properties of 5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90136268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).