1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea

C24H29FN6O4 — CID 169489981

IUPAC1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O
InChIInChI=1S/C24H29FN6O4/c1-15-18(25)3-2-4-19(15)28-23(34)27-17-11-20-22(33)30(14-26-31(20)12-17)13-24(35)7-9-29(10-8-24)21(32)16-5-6-16/h2-4,11-12,16,26,35H,5-10,13-14H2,1H3,(H2,27,28,34)
InChIKeyPJKWQEZCQCIQKB-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.30
Rot. Bonds5

About 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea

1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea (PubChem CID 169489981) has the molecular formula C24H29FN6O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea
PubChem CID169489981
Molecular FormulaC24H29FN6O4
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O
InChIInChI=1S/C24H29FN6O4/c1-15-18(25)3-2-4-19(15)28-23(34)27-17-11-20-22(33)30(14-26-31(20)12-17)13-24(35)7-9-29(10-8-24)21(32)16-5-6-16/h2-4,11-12,16,26,35H,5-10,13-14H2,1H3,(H2,27,28,34)
InChIKeyPJKWQEZCQCIQKB-UHFFFAOYSA-N
XLogP2.30
TPSA118.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea (CID 169489981) is 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea is Cc1c(F)cccc1NC(=O)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O.
What is the InChIKey of 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea?
The InChIKey is PJKWQEZCQCIQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O4/c1-15-18(25)3-2-4-19(15)28-23(34)27-17-11-20-22(33)30(14-26-31(20)12-17)13-24(35)7-9-29(10-8-24)21(32)16-5-6-16/h2-4,11-12,16,26,35H,5-10,13-14H2,1H3,(H2,27,28,34).
What are the key properties of 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea?
1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea has a molecular weight of 484.53 g/mol, XLogP of 2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 169489981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).