N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide

C25H22FN5O2 — CID 118199696

IUPACN-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide
SMILESCOc1cc(C(=O)Nc2nnn3c2CCC3c2ccc(F)cc2)ccc1-c1cncc(C)c1
InChIInChI=1S/C25H22FN5O2/c1-15-11-18(14-27-13-15)20-8-5-17(12-23(20)33-2)25(32)28-24-22-10-9-21(31(22)30-29-24)16-3-6-19(26)7-4-16/h3-8,11-14,21H,9-10H2,1-2H3,(H,28,32)
InChIKeyQXRKEAJXXCRXCV-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.58
Rot. Bonds5

About N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide

N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide (PubChem CID 118199696) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide
PubChem CID118199696
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC NameN-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide
SMILESCOc1cc(C(=O)Nc2nnn3c2CCC3c2ccc(F)cc2)ccc1-c1cncc(C)c1
InChIInChI=1S/C25H22FN5O2/c1-15-11-18(14-27-13-15)20-8-5-17(12-23(20)33-2)25(32)28-24-22-10-9-21(31(22)30-29-24)16-3-6-19(26)7-4-16/h3-8,11-14,21H,9-10H2,1-2H3,(H,28,32)
InChIKeyQXRKEAJXXCRXCV-UHFFFAOYSA-N
XLogP4.58
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide?
The IUPAC name of N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide (CID 118199696) is N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide?
The canonical SMILES for N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide is COc1cc(C(=O)Nc2nnn3c2CCC3c2ccc(F)cc2)ccc1-c1cncc(C)c1.
What is the InChIKey of N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide?
The InChIKey is QXRKEAJXXCRXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-15-11-18(14-27-13-15)20-8-5-17(12-23(20)33-2)25(32)28-24-22-10-9-21(31(22)30-29-24)16-3-6-19(26)7-4-16/h3-8,11-14,21H,9-10H2,1-2H3,(H,28,32).
What are the key properties of N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide?
N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide has a molecular weight of 443.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-3-methoxy-4-(5-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 118199696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).