3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one

C25H22FN5O2 — CID 71113598

IUPAC3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3ccnc4ccccc34)cc2F)C1
InChIInChI=1S/C25H22FN5O2/c26-20-13-16(18-9-11-27-21-4-2-1-3-19(18)21)7-8-22(20)31-23(28-29-25(31)33)17-10-12-30(14-17)24(32)15-5-6-15/h1-4,7-9,11,13,15,17H,5-6,10,12,14H2,(H,29,33)
InChIKeyRTONLVNHMFCMFG-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.64
Rot. Bonds4

About 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one

3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 71113598) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID71113598
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3ccnc4ccccc34)cc2F)C1
InChIInChI=1S/C25H22FN5O2/c26-20-13-16(18-9-11-27-21-4-2-1-3-19(18)21)7-8-22(20)31-23(28-29-25(31)33)17-10-12-30(14-17)24(32)15-5-6-15/h1-4,7-9,11,13,15,17H,5-6,10,12,14H2,(H,29,33)
InChIKeyRTONLVNHMFCMFG-UHFFFAOYSA-N
XLogP3.64
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
CID 67353959
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(4-quinolin-6-ylphenyl)-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117992669
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-(4-quinolin-3-ylphenyl)-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117993152
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-(4-quinolin-7-ylphenyl)imidazol-4-one
CID 118125371
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one
CID 53348200
3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 67376358
(R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-2-(2-fluoro-4-(quinolin-7-yl)phenyl)-4,4-dimethyl-1H-imidazol-5(4H)-one
CID 118125395
(R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-2-(2-fluoro-4-(quinolin-3-yl)phenyl)-4,4-dimethyl-1H-imidazol-5(4H)-one
CID 118125469
(R)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-2-(2-fluoro-4-(quinolin-5-yl)phenyl)-4,4-dimethyl-1H-imidazol-5(4H)-one
CID 118125482
trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 134153288
trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide
CID 134144150
1-((1-(cyclopropanecarbonyl)azetidin-3-yl)methyl)-2-(2-fluoro-4-(quinolin-6-yl)phenyl)-4,4-dimethyl-1H-imidazol-5(4H)-one
CID 118125458

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one (CID 71113598) is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3ccnc4ccccc34)cc2F)C1.
What is the InChIKey of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RTONLVNHMFCMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c26-20-13-16(18-9-11-27-21-4-2-1-3-19(18)21)7-8-22(20)31-23(28-29-25(31)33)17-10-12-30(14-17)24(32)15-5-6-15/h1-4,7-9,11,13,15,17H,5-6,10,12,14H2,(H,29,33).
What are the key properties of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one?
3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 443.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-(2-fluoro-4-quinolin-4-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71113598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).