N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide

C19H12F5N3O3 — CID 171559424

IUPACN-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide
SMILESC#CCn1nc(NC(=O)c2ccc(F)cc2)c2cc(OC(F)F)cc(OC(F)F)c21
InChIInChI=1S/C19H12F5N3O3/c1-2-7-27-15-13(8-12(29-18(21)22)9-14(15)30-19(23)24)16(26-27)25-17(28)10-3-5-11(20)6-4-10/h1,3-6,8-9,18-19H,7H2,(H,25,26,28)
InChIKeyNLPVMPXXKMLQBF-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.26
Rot. Bonds7

About N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide

N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide (PubChem CID 171559424) has the molecular formula C19H12F5N3O3 and a molecular weight of 425.31 g/mol. Its IUPAC name is N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide
PubChem CID171559424
Molecular FormulaC19H12F5N3O3
Molecular Weight425.31 g/mol
Exact Mass425.08
IUPAC NameN-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide
SMILESC#CCn1nc(NC(=O)c2ccc(F)cc2)c2cc(OC(F)F)cc(OC(F)F)c21
InChIInChI=1S/C19H12F5N3O3/c1-2-7-27-15-13(8-12(29-18(21)22)9-14(15)30-19(23)24)16(26-27)25-17(28)10-3-5-11(20)6-4-10/h1,3-6,8-9,18-19H,7H2,(H,25,26,28)
InChIKeyNLPVMPXXKMLQBF-UHFFFAOYSA-N
XLogP4.26
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(7-propan-2-yl-1-prop-2-ynylindazol-3-yl)benzamide
CID 171559422
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19409145
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19347230
4-(difluoromethoxy)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 112805768
N-[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]pyridine-4-carboxamide
CID 24954489
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 19409168
1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid
CID 66786776
N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 17480128
4-(difluoromethoxy)-N-hex-5-yn-3-ylbenzamide
CID 113241242
1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate
CID 122584383
N-[1-[[4-(difluoromethoxy)phenyl]methyl]indazol-3-yl]-3-methoxybenzamide
CID 24954488
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-fluorobenzamide
CID 16613952

Frequently Asked Questions

What is the IUPAC name of N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide (CID 171559424) is N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide is C#CCn1nc(NC(=O)c2ccc(F)cc2)c2cc(OC(F)F)cc(OC(F)F)c21.
What is the InChIKey of N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide?
The InChIKey is NLPVMPXXKMLQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N3O3/c1-2-7-27-15-13(8-12(29-18(21)22)9-14(15)30-19(23)24)16(26-27)25-17(28)10-3-5-11(20)6-4-10/h1,3-6,8-9,18-19H,7H2,(H,25,26,28).
What are the key properties of N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide?
N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide has a molecular weight of 425.31 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,7-bis(difluoromethoxy)-1-prop-2-ynylindazol-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 171559424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).