trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C15H15FN4O — CID 165131554

IUPACtrans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ccc(F)c(N)c2)n1
InChIInChI=1S/C15H15FN4O/c1-8-4-5-18-14(19-8)10-7-11(10)15(21)20-9-2-3-12(16)13(17)6-9/h2-6,10-11H,7,17H2,1H3,(H,20,21)/t10-,11-/m0/s1
InChIKeyXEWPWPSQYAZEBX-QWRGUYRKSA-N
MW286.31 g/mol
LogP2.25
Rot. Bonds3

About trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 165131554) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID165131554
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Nametrans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ccc(F)c(N)c2)n1
InChIInChI=1S/C15H15FN4O/c1-8-4-5-18-14(19-8)10-7-11(10)15(21)20-9-2-3-12(16)13(17)6-9/h2-6,10-11H,7,17H2,1H3,(H,20,21)/t10-,11-/m0/s1
InChIKeyXEWPWPSQYAZEBX-QWRGUYRKSA-N
XLogP2.25
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 165131554) is trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ccc(F)c(N)c2)n1.
What is the InChIKey of trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is XEWPWPSQYAZEBX-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-8-4-5-18-14(19-8)10-7-11(10)15(21)20-9-2-3-12(16)13(17)6-9/h2-6,10-11H,7,17H2,1H3,(H,20,21)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 286.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165131554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).