7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H22F2N4O3 — CID 136929591

IUPAC7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1ccc(F)cc1)C1CCN(C(=O)CCCc2nn3c(F)ccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H22F2N4O3/c23-16-6-4-14(5-7-16)21(30)15-10-12-27(13-11-15)20(29)3-1-2-19-25-22(31)17-8-9-18(24)28(17)26-19/h4-9,15H,1-3,10-13H2,(H,25,26,31)
InChIKeyMFPVNIZNDOXMAK-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.74
Rot. Bonds6

About 7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 136929591) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID136929591
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1ccc(F)cc1)C1CCN(C(=O)CCCc2nn3c(F)ccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H22F2N4O3/c23-16-6-4-14(5-7-16)21(30)15-10-12-27(13-11-15)20(29)3-1-2-19-25-22(31)17-8-9-18(24)28(17)26-19/h4-9,15H,1-3,10-13H2,(H,25,26,31)
InChIKeyMFPVNIZNDOXMAK-UHFFFAOYSA-N
XLogP2.74
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136607500
2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136930831
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-8-methyl-3H-quinazolin-4-one
CID 136607609
2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136930804
6-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 118507414
1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136929613
6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136930790
6-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3-methyl-8,9-dihydro-7H-pyrrolo[1,2-a]azocin-10-one
CID 123232203
2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one
CID 136930848
7-fluoro-3-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 126682478
7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 126682481

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 136929591) is 7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is O=C(c1ccc(F)cc1)C1CCN(C(=O)CCCc2nn3c(F)ccc3c(=O)[nH]2)CC1.
What is the InChIKey of 7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MFPVNIZNDOXMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c23-16-6-4-14(5-7-16)21(30)15-10-12-27(13-11-15)20(29)3-1-2-19-25-22(31)17-8-9-18(24)28(17)26-19/h4-9,15H,1-3,10-13H2,(H,25,26,31).
What are the key properties of 7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 428.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136929591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).