3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide

C23H21FN6O2 — CID 25175326

IUPAC3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide
SMILESCn1nc(N)c2c(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)cccc21
InChIInChI=1S/C23H21FN6O2/c1-30-19-10-4-9-18(20(19)21(25)29-30)22(31)27-16-7-2-5-14(11-16)13-26-23(32)28-17-8-3-6-15(24)12-17/h2-12H,13H2,1H3,(H2,25,29)(H,27,31)(H2,26,28,32)
InChIKeyFLYCRDMYTAJQRM-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.87
Rot. Bonds5

About 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide

3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide (PubChem CID 25175326) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide
PubChem CID25175326
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide
SMILESCn1nc(N)c2c(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)cccc21
InChIInChI=1S/C23H21FN6O2/c1-30-19-10-4-9-18(20(19)21(25)29-30)22(31)27-16-7-2-5-14(11-16)13-26-23(32)28-17-8-3-6-15(24)12-17/h2-12H,13H2,1H3,(H2,25,29)(H,27,31)(H2,26,28,32)
InChIKeyFLYCRDMYTAJQRM-UHFFFAOYSA-N
XLogP3.87
TPSA114.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide?
The IUPAC name of 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide (CID 25175326) is 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide is Cn1nc(N)c2c(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)cccc21.
What is the InChIKey of 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide?
The InChIKey is FLYCRDMYTAJQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-30-19-10-4-9-18(20(19)21(25)29-30)22(31)27-16-7-2-5-14(11-16)13-26-23(32)28-17-8-3-6-15(24)12-17/h2-12H,13H2,1H3,(H2,25,29)(H,27,31)(H2,26,28,32).
What are the key properties of 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide?
3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide is sourced from PubChem (CID 25175326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).