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

C26H30FN5O2 — CID 67353294

IUPAC3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)ccc1N(C)C
InChIInChI=1S/C26H30FN5O2/c1-16-12-19(6-8-22(16)30(2)3)20-7-9-23(21(27)14-20)32-24(28-29-26(32)34)13-17-10-11-31(15-17)25(33)18-4-5-18/h6-9,12,14,17-18H,4-5,10-11,13,15H2,1-3H3,(H,29,34)/t17-/m0/s1
InChIKeyCTTULWOFSPRXKM-KRWDZBQOSA-N
MW463.56 g/mol
LogP3.54
Rot. Bonds6

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

3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one (PubChem CID 67353294) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one
PubChem CID67353294
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)ccc1N(C)C
InChIInChI=1S/C26H30FN5O2/c1-16-12-19(6-8-22(16)30(2)3)20-7-9-23(21(27)14-20)32-24(28-29-26(32)34)13-17-10-11-31(15-17)25(33)18-4-5-18/h6-9,12,14,17-18H,4-5,10-11,13,15H2,1-3H3,(H,29,34)/t17-/m0/s1
InChIKeyCTTULWOFSPRXKM-KRWDZBQOSA-N
XLogP3.54
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.54
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-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one (CID 67353294) is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one is Cc1cc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)ccc1N(C)C.
What is the InChIKey of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is CTTULWOFSPRXKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-16-12-19(6-8-22(16)30(2)3)20-7-9-23(21(27)14-20)32-24(28-29-26(32)34)13-17-10-11-31(15-17)25(33)18-4-5-18/h6-9,12,14,17-18H,4-5,10-11,13,15H2,1-3H3,(H,29,34)/t17-/m0/s1.
What are the key properties of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one?
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 463.56 g/mol, XLogP of 3.54, 6 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-[4-[4-(dimethylamino)-3-methylphenyl]-2-fluorophenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67353294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).