5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide

C24H24ClFN6O3 — CID 123921715

IUPAC5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccc(Cl)cn3)cc2)nn(C2CCCN(C(=O)C=CCF)C2)c1N
InChIInChI=1S/C24H24ClFN6O3/c25-16-7-10-19(29-13-16)35-18-8-5-15(6-9-18)22-21(24(28)34)23(27)32(30-22)17-3-2-12-31(14-17)20(33)4-1-11-26/h1,4-10,13,17H,2-3,11-12,14,27H2,(H2,28,34)
InChIKeyLXSBUVPAJOBMGO-UHFFFAOYSA-N
MW498.95 g/mol
LogP3.76
Rot. Bonds7

About 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 123921715) has the molecular formula C24H24ClFN6O3 and a molecular weight of 498.95 g/mol. Its IUPAC name is 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide
PubChem CID123921715
Molecular FormulaC24H24ClFN6O3
Molecular Weight498.95 g/mol
Exact Mass498.16
IUPAC Name5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccc(Cl)cn3)cc2)nn(C2CCCN(C(=O)C=CCF)C2)c1N
InChIInChI=1S/C24H24ClFN6O3/c25-16-7-10-19(29-13-16)35-18-8-5-15(6-9-18)22-21(24(28)34)23(27)32(30-22)17-3-2-12-31(14-17)20(33)4-1-11-26/h1,4-10,13,17H,2-3,11-12,14,27H2,(H2,28,34)
InChIKeyLXSBUVPAJOBMGO-UHFFFAOYSA-N
XLogP3.76
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 53.76
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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Related Compounds

5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 118445285
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 140813258
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 123386977
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[1-[(E)-5-hydroxypent-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 118445271
5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide
CID 126748810
5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide
CID 90119149
5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
CID 118445292
5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
CID 90118964
5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
CID 123905797
5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129157921
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
CID 118445299
5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
CID 138549596

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide (CID 123921715) is 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccc(Cl)cn3)cc2)nn(C2CCCN(C(=O)C=CCF)C2)c1N.
What is the InChIKey of 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is LXSBUVPAJOBMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O3/c25-16-7-10-19(29-13-16)35-18-8-5-15(6-9-18)22-21(24(28)34)23(27)32(30-22)17-3-2-12-31(14-17)20(33)4-1-11-26/h1,4-10,13,17H,2-3,11-12,14,27H2,(H2,28,34).
What are the key properties of 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 498.95 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 123921715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).