5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide

C26H28N6O3 — CID 138549596

IUPAC5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C26H28N6O3/c1-2-8-22(33)31-15-7-6-9-19(14-16-31)32-25(27)23(26(28)34)24(30-32)18-12-13-21(29-17-18)35-20-10-4-3-5-11-20/h3-5,10-13,17,19H,6-7,9,14-16,27H2,1H3,(H2,28,34)/t19-/m0/s1
InChIKeyHLNIVJNAOLSPAI-IBGZPJMESA-N
MW472.55 g/mol
LogP3.39
Rot. Bonds5

About 5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide

5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide (PubChem CID 138549596) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
PubChem CID138549596
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C26H28N6O3/c1-2-8-22(33)31-15-7-6-9-19(14-16-31)32-25(27)23(26(28)34)24(30-32)18-12-13-21(29-17-18)35-20-10-4-3-5-11-20/h3-5,10-13,17,19H,6-7,9,14-16,27H2,1H3,(H2,28,34)/t19-/m0/s1
InChIKeyHLNIVJNAOLSPAI-IBGZPJMESA-N
XLogP3.39
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 123581302
5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
CID 163208541
5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 123938179
5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide
CID 90119149
1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one
CID 85473257
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 138549514
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-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 90136332
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-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide
CID 123921715
5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile
CID 123777648

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide (CID 138549596) is 5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide is CC#CC(=O)N1CCCC[C@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c(C(N)=O)c2N)CC1.
What is the InChIKey of 5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide?
The InChIKey is HLNIVJNAOLSPAI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N6O3/c1-2-8-22(33)31-15-7-6-9-19(14-16-31)32-25(27)23(26(28)34)24(30-32)18-12-13-21(29-17-18)35-20-10-4-3-5-11-20/h3-5,10-13,17,19H,6-7,9,14-16,27H2,1H3,(H2,28,34)/t19-/m0/s1.
What are the key properties of 5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide?
5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide is sourced from PubChem (CID 138549596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).