5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide

C24H28FN7O2 — CID 149036558

IUPAC5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
SMILESCn1nc(C2CC3CC(N4CCNC(=O)C4)CC3C2)c(C(=O)Nc2ccc(F)c(C#N)c2)c1N
InChIInChI=1S/C24H28FN7O2/c1-31-23(27)21(24(34)29-17-2-3-19(25)16(8-17)11-26)22(30-31)15-6-13-9-18(10-14(13)7-15)32-5-4-28-20(33)12-32/h2-3,8,13-15,18H,4-7,9-10,12,27H2,1H3,(H,28,33)(H,29,34)
InChIKeyQGSWRCXOZRXYJG-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.97
Rot. Bonds4

About 5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide

5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide (PubChem CID 149036558) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
PubChem CID149036558
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC Name5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
SMILESCn1nc(C2CC3CC(N4CCNC(=O)C4)CC3C2)c(C(=O)Nc2ccc(F)c(C#N)c2)c1N
InChIInChI=1S/C24H28FN7O2/c1-31-23(27)21(24(34)29-17-2-3-19(25)16(8-17)11-26)22(30-31)15-6-13-9-18(10-14(13)7-15)32-5-4-28-20(33)12-32/h2-3,8,13-15,18H,4-7,9-10,12,27H2,1H3,(H,28,33)(H,29,34)
InChIKeyQGSWRCXOZRXYJG-UHFFFAOYSA-N
XLogP1.97
TPSA129.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide (CID 149036558) is 5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide is Cn1nc(C2CC3CC(N4CCNC(=O)C4)CC3C2)c(C(=O)Nc2ccc(F)c(C#N)c2)c1N.
What is the InChIKey of 5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?
The InChIKey is QGSWRCXOZRXYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-31-23(27)21(24(34)29-17-2-3-19(25)16(8-17)11-26)22(30-31)15-6-13-9-18(10-14(13)7-15)32-5-4-28-20(33)12-32/h2-3,8,13-15,18H,4-7,9-10,12,27H2,1H3,(H,28,33)(H,29,34).
What are the key properties of 5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?
5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 149036558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).