N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide

C15H13ClFN3O — CID 60804116

IUPACN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)Nc1ccc(C#CCN)cc1F
InChIInChI=1S/C15H13ClFN3O/c1-20-9-11(16)8-14(20)15(21)19-13-5-4-10(3-2-6-18)7-12(13)17/h4-5,7-9H,6,18H2,1H3,(H,19,21)
InChIKeyNYXQSVJQKQTQRO-UHFFFAOYSA-N
MW305.74 g/mol
LogP2.38
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide

N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide (PubChem CID 60804116) has the molecular formula C15H13ClFN3O and a molecular weight of 305.74 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide
PubChem CID60804116
Molecular FormulaC15H13ClFN3O
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)Nc1ccc(C#CCN)cc1F
InChIInChI=1S/C15H13ClFN3O/c1-20-9-11(16)8-14(20)15(21)19-13-5-4-10(3-2-6-18)7-12(13)17/h4-5,7-9H,6,18H2,1H3,(H,19,21)
InChIKeyNYXQSVJQKQTQRO-UHFFFAOYSA-N
XLogP2.38
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]urea
CID 60814279
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]furan-3-carboxamide
CID 60804299
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2-hydroxybenzamide
CID 60804128
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 60802778
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea
CID 54922971
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,2-oxazole-5-carboxamide
CID 60804103
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide
CID 60813543
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 60802676
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea
CID 62698555
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002393
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60804145
4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65432162

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide (CID 60804116) is N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)Nc1ccc(C#CCN)cc1F.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide?
The InChIKey is NYXQSVJQKQTQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O/c1-20-9-11(16)8-14(20)15(21)19-13-5-4-10(3-2-6-18)7-12(13)17/h4-5,7-9H,6,18H2,1H3,(H,19,21).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide?
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide has a molecular weight of 305.74 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-4-chloro-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 60804116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).