4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

C23H25FN8O — CID 44567916

IUPAC4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2[nH]ncc12)NC#N
InChIInChI=1S/C23H25FN8O/c1-15(2)21-13-31(23(33)28-17-6-3-5-16(24)11-17)9-10-32(21)22(26-14-25)29-19-7-4-8-20-18(19)12-27-30-20/h3-8,11-12,15,21H,9-10,13H2,1-2H3,(H,26,29)(H,27,30)(H,28,33)
InChIKeyISGSONXJUSQMEI-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.63
Rot. Bonds3

About 4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 44567916) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID44567916
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2[nH]ncc12)NC#N
InChIInChI=1S/C23H25FN8O/c1-15(2)21-13-31(23(33)28-17-6-3-5-16(24)11-17)9-10-32(21)22(26-14-25)29-19-7-4-8-20-18(19)12-27-30-20/h3-8,11-12,15,21H,9-10,13H2,1-2H3,(H,26,29)(H,27,30)(H,28,33)
InChIKeyISGSONXJUSQMEI-UHFFFAOYSA-N
XLogP3.63
TPSA112.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 60202428
1-[(1S,3S)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549082
1-[(1S,3S)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549271
1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549275
1-(1H-indazol-4-yl)-3-[(1S,3S)-3-phenylcyclopentyl]urea
CID 66551085
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-phenylcyclopentyl]urea
CID 66551282
1-{[4-(azepan-1-yl)-3-fluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 11338019
3-1H-indazol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 11416356
1-{[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749350
1-{[4-(azepan-1-yl)-3,5-difluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749351
3-1H-indazol-4-yl-1-{[3-(trifluoromethyl)phenyl]methyl}urea
CID 22337600
1-[(4-fluorophenyl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 22337693

Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (CID 44567916) is 4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is CC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2[nH]ncc12)NC#N.
What is the InChIKey of 4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is ISGSONXJUSQMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O/c1-15(2)21-13-31(23(33)28-17-6-3-5-16(24)11-17)9-10-32(21)22(26-14-25)29-19-7-4-8-20-18(19)12-27-30-20/h3-8,11-12,15,21H,9-10,13H2,1-2H3,(H,26,29)(H,27,30)(H,28,33).
What are the key properties of 4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(1H-indazol-4-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 44567916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).