5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide

C27H29F2N7O2 — CID 129255250

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4cn(Cc5cccc(C(F)F)c5)nc4C)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C27H29F2N7O2/c1-3-5-21(37)34-9-8-27(15-34)11-19(12-27)36-25(30)22(26(31)38)23(33-36)20-14-35(32-16(20)2)13-17-6-4-7-18(10-17)24(28)29/h4,6-7,10,14,19,24H,8-9,11-13,15,30H2,1-2H3,(H2,31,38)
InChIKeyXTSIHYLYTPIMMR-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.30
Rot. Bonds6

About 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 129255250) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide
PubChem CID129255250
Molecular FormulaC27H29F2N7O2
Molecular Weight521.57 g/mol
Exact Mass521.24
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4cn(Cc5cccc(C(F)F)c5)nc4C)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C27H29F2N7O2/c1-3-5-21(37)34-9-8-27(15-34)11-19(12-27)36-25(30)22(26(31)38)23(33-36)20-14-35(32-16(20)2)13-17-6-4-7-18(10-17)24(28)29/h4,6-7,10,14,19,24H,8-9,11-13,15,30H2,1-2H3,(H2,31,38)
InChIKeyXTSIHYLYTPIMMR-UHFFFAOYSA-N
XLogP3.30
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide (CID 129255250) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4cn(Cc5cccc(C(F)F)c5)nc4C)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide?
The InChIKey is XTSIHYLYTPIMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-3-5-21(37)34-9-8-27(15-34)11-19(12-27)36-25(30)22(26(31)38)23(33-36)20-14-35(32-16(20)2)13-17-6-4-7-18(10-17)24(28)29/h4,6-7,10,14,19,24H,8-9,11-13,15,30H2,1-2H3,(H2,31,38).
What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide?
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(difluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 129255250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).