4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one

C26H24FN5O2 — CID 66800656

IUPAC4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5cccnc5c4)cc3F)n[nH]c2=O)C1
InChIInChI=1S/C26H24FN5O2/c27-22-12-19(20-6-3-17-2-1-10-28-23(17)13-20)7-8-21(22)24-29-30-26(34)32(24)15-16-9-11-31(14-16)25(33)18-4-5-18/h1-3,6-8,10,12-13,16,18H,4-5,9,11,14-15H2,(H,30,34)/t16-/m1/s1
InChIKeyNPTFDIGIGKRTLS-MRXNPFEDSA-N
MW457.51 g/mol
LogP3.85
Rot. Bonds5

About 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one

4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 66800656) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID66800656
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5cccnc5c4)cc3F)n[nH]c2=O)C1
InChIInChI=1S/C26H24FN5O2/c27-22-12-19(20-6-3-17-2-1-10-28-23(17)13-20)7-8-21(22)24-29-30-26(34)32(24)15-16-9-11-31(14-16)25(33)18-4-5-18/h1-3,6-8,10,12-13,16,18H,4-5,9,11,14-15H2,(H,30,34)/t16-/m1/s1
InChIKeyNPTFDIGIGKRTLS-MRXNPFEDSA-N
XLogP3.85
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 56942979
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
CID 77444090
3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56940910
3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 66806768
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one
CID 67355645
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 157066378
cyclopropyl-[3-[[2-[4-(4-fluorophenyl)-2-methylphenyl]-5-methylimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66804039
cyclopropyl-[(3R)-3-[[2-[4-(2,4-dichlorophenyl)phenyl]imidazo[4,5-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 71007960
4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 90280907
tert-butyl (3S)-3-[[4-(2-fluoro-4-quinolin-7-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 67354906
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(3H-inden-5-yl)phenyl]-6-methylpyrimidin-4-one
CID 159892244
5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile
CID 77170381

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one (CID 66800656) is 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5cccnc5c4)cc3F)n[nH]c2=O)C1.
What is the InChIKey of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is NPTFDIGIGKRTLS-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24FN5O2/c27-22-12-19(20-6-3-17-2-1-10-28-23(17)13-20)7-8-21(22)24-29-30-26(34)32(24)15-16-9-11-31(14-16)25(33)18-4-5-18/h1-3,6-8,10,12-13,16,18H,4-5,9,11,14-15H2,(H,30,34)/t16-/m1/s1.
What are the key properties of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 457.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 66800656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).