N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide

C21H17ClFN3O2 — CID 118466777

IUPACN-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1nn(Cc2ccc(CF)cc2)c2cccc(Cl)c12
InChIInChI=1S/C21H17ClFN3O2/c1-13-16(9-10-28-13)21(27)24-20-19-17(22)3-2-4-18(19)26(25-20)12-15-7-5-14(11-23)6-8-15/h2-10H,11-12H2,1H3,(H,24,25,27)
InChIKeyPLVYYCAABSNQPL-UHFFFAOYSA-N
MW397.84 g/mol
LogP5.36
Rot. Bonds5

About N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide

N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide (PubChem CID 118466777) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide
PubChem CID118466777
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC NameN-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1nn(Cc2ccc(CF)cc2)c2cccc(Cl)c12
InChIInChI=1S/C21H17ClFN3O2/c1-13-16(9-10-28-13)21(27)24-20-19-17(22)3-2-4-18(19)26(25-20)12-15-7-5-14(11-23)6-8-15/h2-10H,11-12H2,1H3,(H,24,25,27)
InChIKeyPLVYYCAABSNQPL-UHFFFAOYSA-N
XLogP5.36
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.84
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide (CID 118466777) is N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)Nc1nn(Cc2ccc(CF)cc2)c2cccc(Cl)c12.
What is the InChIKey of N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide?
The InChIKey is PLVYYCAABSNQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-13-16(9-10-28-13)21(27)24-20-19-17(22)3-2-4-18(19)26(25-20)12-15-7-5-14(11-23)6-8-15/h2-10H,11-12H2,1H3,(H,24,25,27).
What are the key properties of N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide?
N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide has a molecular weight of 397.84 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 118466777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).