4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide

C22H17ClF3N3O3 — CID 156855519

IUPAC4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide
SMILESNC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(C(N)=O)cnc(OC(F)F)c2F)O1
InChIInChI=1S/C22H17ClF3N3O3/c23-14-6-7-15-12(8-22(10-27,32-15)11-4-2-1-3-5-11)16(14)17-13(19(28)30)9-29-20(18(17)24)31-21(25)26/h1-7,9,21H,8,10,27H2,(H2,28,30)/t22-/m1/s1
InChIKeyCLWQJZGFFNHWRX-JOCHJYFZSA-N
MW463.84 g/mol
LogP4.03
Rot. Bonds6

About 4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide

4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide (PubChem CID 156855519) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is 4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide
PubChem CID156855519
Molecular FormulaC22H17ClF3N3O3
Molecular Weight463.84 g/mol
Exact Mass463.09
IUPAC Name4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide
SMILESNC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(C(N)=O)cnc(OC(F)F)c2F)O1
InChIInChI=1S/C22H17ClF3N3O3/c23-14-6-7-15-12(8-22(10-27,32-15)11-4-2-1-3-5-11)16(14)17-13(19(28)30)9-29-20(18(17)24)31-21(25)26/h1-7,9,21H,8,10,27H2,(H2,28,30)/t22-/m1/s1
InChIKeyCLWQJZGFFNHWRX-JOCHJYFZSA-N
XLogP4.03
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.84
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide?
The IUPAC name of 4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide (CID 156855519) is 4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide is NC[C@@]1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(C(N)=O)cnc(OC(F)F)c2F)O1.
What is the InChIKey of 4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide?
The InChIKey is CLWQJZGFFNHWRX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c23-14-6-7-15-12(8-22(10-27,32-15)11-4-2-1-3-5-11)16(14)17-13(19(28)30)9-29-20(18(17)24)31-21(25)26/h1-7,9,21H,8,10,27H2,(H2,28,30)/t22-/m1/s1.
What are the key properties of 4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide?
4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide has a molecular weight of 463.84 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-6-(difluoromethoxy)-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 156855519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).