3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one

C25H28FN5O2 — CID 67353453

IUPAC3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one
SMILESCN(C)c1ccc(-c2ccc(-n3c(C[C@@]4(C(=O)C5CC5)CCNC4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C25H28FN5O2/c1-30(2)19-8-5-16(6-9-19)18-7-10-21(20(26)13-18)31-22(28-29-24(31)33)14-25(11-12-27-15-25)23(32)17-3-4-17/h5-10,13,17,27H,3-4,11-12,14-15H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeyIKHBRYOBGRBINS-VWLOTQADSA-N
MW449.53 g/mol
LogP2.93
Rot. Bonds7

About 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one

3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one (PubChem CID 67353453) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one
PubChem CID67353453
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one
SMILESCN(C)c1ccc(-c2ccc(-n3c(C[C@@]4(C(=O)C5CC5)CCNC4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C25H28FN5O2/c1-30(2)19-8-5-16(6-9-19)18-7-10-21(20(26)13-18)31-22(28-29-24(31)33)14-25(11-12-27-15-25)23(32)17-3-4-17/h5-10,13,17,27H,3-4,11-12,14-15H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeyIKHBRYOBGRBINS-VWLOTQADSA-N
XLogP2.93
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one (CID 67353453) is 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one is CN(C)c1ccc(-c2ccc(-n3c(C[C@@]4(C(=O)C5CC5)CCNC4)n[nH]c3=O)c(F)c2)cc1.
What is the InChIKey of 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is IKHBRYOBGRBINS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-30(2)19-8-5-16(6-9-19)18-7-10-21(20(26)13-18)31-22(28-29-24(31)33)14-25(11-12-27-15-25)23(32)17-3-4-17/h5-10,13,17,27H,3-4,11-12,14-15H2,1-2H3,(H,29,33)/t25-/m0/s1.
What are the key properties of 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one?
3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 449.53 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67353453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).