3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide

C22H18F2N6O2 — CID 25174496

IUPAC3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide
SMILESNc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12
InChIInChI=1S/C22H18F2N6O2/c23-16-8-7-14(10-17(16)24)28-22(32)26-11-12-3-1-4-13(9-12)27-21(31)15-5-2-6-18-19(15)20(25)30-29-18/h1-10H,11H2,(H,27,31)(H3,25,29,30)(H2,26,28,32)
InChIKeyOPHBGODQXKELTE-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.00
Rot. Bonds5

About 3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide

3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide (PubChem CID 25174496) has the molecular formula C22H18F2N6O2 and a molecular weight of 436.42 g/mol. Its IUPAC name is 3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide
PubChem CID25174496
Molecular FormulaC22H18F2N6O2
Molecular Weight436.42 g/mol
Exact Mass436.15
IUPAC Name3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide
SMILESNc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12
InChIInChI=1S/C22H18F2N6O2/c23-16-8-7-14(10-17(16)24)28-22(32)26-11-12-3-1-4-13(9-12)27-21(31)15-5-2-6-18-19(15)20(25)30-29-18/h1-10H,11H2,(H,27,31)(H3,25,29,30)(H2,26,28,32)
InChIKeyOPHBGODQXKELTE-UHFFFAOYSA-N
XLogP4.00
TPSA124.93 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide?
The IUPAC name of 3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide (CID 25174496) is 3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide is Nc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12.
What is the InChIKey of 3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide?
The InChIKey is OPHBGODQXKELTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O2/c23-16-8-7-14(10-17(16)24)28-22(32)26-11-12-3-1-4-13(9-12)27-21(31)15-5-2-6-18-19(15)20(25)30-29-18/h1-10H,11H2,(H,27,31)(H3,25,29,30)(H2,26,28,32).
What are the key properties of 3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide?
3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[(3,4-difluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide is sourced from PubChem (CID 25174496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).