3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one

C26H24FN5O2 — CID 53348200

IUPAC3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cnccc4c3)cc2F)C1
InChIInChI=1S/C26H24FN5O2/c27-22-13-19(18-3-4-21-14-28-9-7-20(21)12-18)5-6-23(22)32-24(29-30-26(32)34)11-16-8-10-31(15-16)25(33)17-1-2-17/h3-7,9,12-14,16-17H,1-2,8,10-11,15H2,(H,30,34)/t16-/m0/s1
InChIKeyDLMYUBUNBVXNEG-INIZCTEOSA-N
MW457.51 g/mol
LogP3.72
Rot. Bonds5

About 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one

3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 53348200) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID53348200
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cnccc4c3)cc2F)C1
InChIInChI=1S/C26H24FN5O2/c27-22-13-19(18-3-4-21-14-28-9-7-20(21)12-18)5-6-23(22)32-24(29-30-26(32)34)11-16-8-10-31(15-16)25(33)17-1-2-17/h3-7,9,12-14,16-17H,1-2,8,10-11,15H2,(H,30,34)/t16-/m0/s1
InChIKeyDLMYUBUNBVXNEG-INIZCTEOSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one (CID 53348200) is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cnccc4c3)cc2F)C1.
What is the InChIKey of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is DLMYUBUNBVXNEG-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24FN5O2/c27-22-13-19(18-3-4-21-14-28-9-7-20(21)12-18)5-6-23(22)32-24(29-30-26(32)34)11-16-8-10-31(15-16)25(33)17-1-2-17/h3-7,9,12-14,16-17H,1-2,8,10-11,15H2,(H,30,34)/t16-/m0/s1.
What are the key properties of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one?
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 457.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-isoquinolin-6-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 53348200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).