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

C25H26FN5O3 — CID 67355220

IUPACN-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C25H26FN5O3/c1-15(32)27-20-7-4-17(5-8-20)19-6-9-22(21(26)13-19)31-23(28-29-25(31)34)12-16-10-11-30(14-16)24(33)18-2-3-18/h4-9,13,16,18H,2-3,10-12,14H2,1H3,(H,27,32)(H,29,34)/t16-/m0/s1
InChIKeyKAUXUEOMLBGTCF-INIZCTEOSA-N
MW463.51 g/mol
LogP3.13
Rot. Bonds6

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

N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide (PubChem CID 67355220) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide
PubChem CID67355220
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC NameN-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C25H26FN5O3/c1-15(32)27-20-7-4-17(5-8-20)19-6-9-22(21(26)13-19)31-23(28-29-25(31)34)12-16-10-11-30(14-16)24(33)18-2-3-18/h4-9,13,16,18H,2-3,10-12,14H2,1H3,(H,27,32)(H,29,34)/t16-/m0/s1
InChIKeyKAUXUEOMLBGTCF-INIZCTEOSA-N
XLogP3.13
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide with MolForge

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Related Compounds

5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-4-{4'-[(dimethylamino)methyl]-4-biphenylyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 68260956
4-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]benzonitrile
CID 76025972
US10562887, Example 81
CID 154826621
US10562887, Example 82
CID 154826622
US10562887, Example 87
CID 154826627
US10562887, Example 96
CID 154826636
US10562887, Example 104
CID 154826644
US10562887, Example 106
CID 154826646
US10562887, Example 107
CID 154826647
US10562887, Example 108
CID 154826648
US10562887, Example 113
CID 154826653
US10562887, Example 135
CID 154826673

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide (CID 67355220) is N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)cc1.
What is the InChIKey of N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide?
The InChIKey is KAUXUEOMLBGTCF-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-15(32)27-20-7-4-17(5-8-20)19-6-9-22(21(26)13-19)31-23(28-29-25(31)34)12-16-10-11-30(14-16)24(33)18-2-3-18/h4-9,13,16,18H,2-3,10-12,14H2,1H3,(H,27,32)(H,29,34)/t16-/m0/s1.
What are the key properties of N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide?
N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide has a molecular weight of 463.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]phenyl]acetamide is sourced from PubChem (CID 67355220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).