[1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid

C46H48F2N4O3 — CID 167628186

IUPAC[1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid
SMILESNCC1(CC2CC2)CCC1.O=C(NCC1(CC2CC2)CCC1)c1ccc(C#Cc2ccncc2)cc1F.O=C(O)c1ccc(C#Cc2ccncc2)cc1F
InChIInChI=1S/C23H23FN2O.C14H8FNO2.C9H17N/c24-21-14-18(3-2-17-8-12-25-13-9-17)6-7-20(21)22(27)26-16-23(10-1-11-23)15-19-4-5-19;15-13-9-11(3-4-12(13)14(17)18)2-1-10-5-7-16-8-6-10;10-7-9(4-1-5-9)6-8-2-3-8/h6-9,12-14,19H,1,4-5,10-11,15-16H2,(H,26,27);3-9H,(H,17,18);8H,1-7,10H2
InChIKeyNKIANAPRAJFIMY-UHFFFAOYSA-N
MW742.91 g/mol
LogP8.55
Rot. Bonds9

About [1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid

[1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid (PubChem CID 167628186) has the molecular formula C46H48F2N4O3 and a molecular weight of 742.91 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid
PubChem CID167628186
Molecular FormulaC46H48F2N4O3
Molecular Weight742.91 g/mol
Exact Mass742.37
IUPAC Name[1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid
SMILESNCC1(CC2CC2)CCC1.O=C(NCC1(CC2CC2)CCC1)c1ccc(C#Cc2ccncc2)cc1F.O=C(O)c1ccc(C#Cc2ccncc2)cc1F
InChIInChI=1S/C23H23FN2O.C14H8FNO2.C9H17N/c24-21-14-18(3-2-17-8-12-25-13-9-17)6-7-20(21)22(27)26-16-23(10-1-11-23)15-19-4-5-19;15-13-9-11(3-4-12(13)14(17)18)2-1-10-5-7-16-8-6-10;10-7-9(4-1-5-9)6-8-2-3-8/h6-9,12-14,19H,1,4-5,10-11,15-16H2,(H,26,27);3-9H,(H,17,18);8H,1-7,10H2
InChIKeyNKIANAPRAJFIMY-UHFFFAOYSA-N
XLogP8.55
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.91
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid with MolForge

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Related Compounds

[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167582354
[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid
CID 167579037
2,4-dichloro-N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]benzamide
CID 143467111
N-[[1-(aminomethyl)cyclohexyl]methyl]-2-fluoro-4-hydroxybenzamide
CID 107677827
4-amino-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357733
3-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]pyridine-4-carboxamide
CID 115362736
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-fluoro-4-methylbenzamide
CID 115456835
4-chloro-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115362566
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide
CID 63705769
N-[[1-(bromomethyl)cyclopentyl]methyl]-4-chloro-2-fluorobenzamide
CID 113294802
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414978
N-[[1-(aminomethyl)cyclohexyl]methyl]-4-fluoro-2-hydroxybenzamide
CID 107017112

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid?
The IUPAC name of [1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid (CID 167628186) is [1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid.
What is the SMILES notation for [1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid?
The canonical SMILES for [1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid is NCC1(CC2CC2)CCC1.O=C(NCC1(CC2CC2)CCC1)c1ccc(C#Cc2ccncc2)cc1F.O=C(O)c1ccc(C#Cc2ccncc2)cc1F.
What is the InChIKey of [1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid?
The InChIKey is NKIANAPRAJFIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O.C14H8FNO2.C9H17N/c24-21-14-18(3-2-17-8-12-25-13-9-17)6-7-20(21)22(27)26-16-23(10-1-11-23)15-19-4-5-19;15-13-9-11(3-4-12(13)14(17)18)2-1-10-5-7-16-8-6-10;10-7-9(4-1-5-9)6-8-2-3-8/h6-9,12-14,19H,1,4-5,10-11,15-16H2,(H,26,27);3-9H,(H,17,18);8H,1-7,10H2.
What are the key properties of [1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid?
[1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid has a molecular weight of 742.91 g/mol, XLogP of 8.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid is sourced from PubChem (CID 167628186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).