N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide

C31H32FN7O2 — CID 87827480

IUPACN-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide
SMILESCN(C)Cc1nc(-c2ccc3c(c2)c(-c2cccc(N(C=O)Cc4ccc(F)cc4)c2)nn3C2CCCCO2)n[nH]1
InChIInChI=1S/C31H32FN7O2/c1-37(2)19-28-33-31(35-34-28)23-11-14-27-26(17-23)30(36-39(27)29-8-3-4-15-41-29)22-6-5-7-25(16-22)38(20-40)18-21-9-12-24(32)13-10-21/h5-7,9-14,16-17,20,29H,3-4,8,15,18-19H2,1-2H3,(H,33,34,35)
InChIKeyGMRBKFICXJYVOY-UHFFFAOYSA-N
MW553.64 g/mol
LogP5.55
Rot. Bonds9

About N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide

N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide (PubChem CID 87827480) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide.

Molecular Properties

Compound NameN-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide
PubChem CID87827480
Molecular FormulaC31H32FN7O2
Molecular Weight553.64 g/mol
Exact Mass553.26
IUPAC NameN-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide
SMILESCN(C)Cc1nc(-c2ccc3c(c2)c(-c2cccc(N(C=O)Cc4ccc(F)cc4)c2)nn3C2CCCCO2)n[nH]1
InChIInChI=1S/C31H32FN7O2/c1-37(2)19-28-33-31(35-34-28)23-11-14-27-26(17-23)30(36-39(27)29-8-3-4-15-41-29)22-6-5-7-25(16-22)38(20-40)18-21-9-12-24(32)13-10-21/h5-7,9-14,16-17,20,29H,3-4,8,15,18-19H2,1-2H3,(H,33,34,35)
InChIKeyGMRBKFICXJYVOY-UHFFFAOYSA-N
XLogP5.55
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide?
The IUPAC name of N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide (CID 87827480) is N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide.
What is the SMILES notation for N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide?
The canonical SMILES for N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide is CN(C)Cc1nc(-c2ccc3c(c2)c(-c2cccc(N(C=O)Cc4ccc(F)cc4)c2)nn3C2CCCCO2)n[nH]1.
What is the InChIKey of N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide?
The InChIKey is GMRBKFICXJYVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2/c1-37(2)19-28-33-31(35-34-28)23-11-14-27-26(17-23)30(36-39(27)29-8-3-4-15-41-29)22-6-5-7-25(16-22)38(20-40)18-21-9-12-24(32)13-10-21/h5-7,9-14,16-17,20,29H,3-4,8,15,18-19H2,1-2H3,(H,33,34,35).
What are the key properties of N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide?
N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide has a molecular weight of 553.64 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1-(oxan-2-yl)indazol-3-yl]phenyl]-N-[(4-fluorophenyl)methyl]formamide is sourced from PubChem (CID 87827480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).