N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C20H20FN7O2 — CID 134788113

IUPACN-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCc1nnc2n1C(C(=O)NCc1ccc(F)cc1)CC2)Nc1cccnc1
InChIInChI=1S/C20H20FN7O2/c21-14-5-3-13(4-6-14)10-23-19(29)16-7-8-17-26-27-18(28(16)17)12-24-20(30)25-15-2-1-9-22-11-15/h1-6,9,11,16H,7-8,10,12H2,(H,23,29)(H2,24,25,30)
InChIKeyYWXCQDXIEGVZFG-UHFFFAOYSA-N
MW409.43 g/mol
LogP1.94
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134788113) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134788113
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCc1nnc2n1C(C(=O)NCc1ccc(F)cc1)CC2)Nc1cccnc1
InChIInChI=1S/C20H20FN7O2/c21-14-5-3-13(4-6-14)10-23-19(29)16-7-8-17-26-27-18(28(16)17)12-24-20(30)25-15-2-1-9-22-11-15/h1-6,9,11,16H,7-8,10,12H2,(H,23,29)(H2,24,25,30)
InChIKeyYWXCQDXIEGVZFG-UHFFFAOYSA-N
XLogP1.94
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134788113) is N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is O=C(NCc1nnc2n1C(C(=O)NCc1ccc(F)cc1)CC2)Nc1cccnc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is YWXCQDXIEGVZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2/c21-14-5-3-13(4-6-14)10-23-19(29)16-7-8-17-26-27-18(28(16)17)12-24-20(30)25-15-2-1-9-22-11-15/h1-6,9,11,16H,7-8,10,12H2,(H,23,29)(H2,24,25,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 409.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[(pyridin-3-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134788113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).