N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

C23H22FN5O2 — CID 92605956

IUPACN-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)N[C@@H](C)c1nc3cc(-c4ccc(F)cc4)ncn3n1)CCCC2
InChIInChI=1S/C23H22FN5O2/c1-13(26-23(30)21-14(2)31-19-6-4-3-5-17(19)21)22-27-20-11-18(25-12-29(20)28-22)15-7-9-16(24)10-8-15/h7-13H,3-6H2,1-2H3,(H,26,30)/t13-/m0/s1
InChIKeyPKGTVFDOVIHAMX-ZDUSSCGKSA-N
MW419.46 g/mol
LogP4.20
Rot. Bonds4

About N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide (PubChem CID 92605956) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
PubChem CID92605956
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)N[C@@H](C)c1nc3cc(-c4ccc(F)cc4)ncn3n1)CCCC2
InChIInChI=1S/C23H22FN5O2/c1-13(26-23(30)21-14(2)31-19-6-4-3-5-17(19)21)22-27-20-11-18(25-12-29(20)28-22)15-7-9-16(24)10-8-15/h7-13H,3-6H2,1-2H3,(H,26,30)/t13-/m0/s1
InChIKeyPKGTVFDOVIHAMX-ZDUSSCGKSA-N
XLogP4.20
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide (CID 92605956) is N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)N[C@@H](C)c1nc3cc(-c4ccc(F)cc4)ncn3n1)CCCC2.
What is the InChIKey of N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The InChIKey is PKGTVFDOVIHAMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-13(26-23(30)21-14(2)31-19-6-4-3-5-17(19)21)22-27-20-11-18(25-12-29(20)28-22)15-7-9-16(24)10-8-15/h7-13H,3-6H2,1-2H3,(H,26,30)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 92605956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).