N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C27H28FN5O2 — CID 69037129

IUPACN-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)c(F)c1)C1C2CN(Cc3ccc(-c4cncnc4)cc3)CC21
InChIInChI=1S/C27H28FN5O2/c28-24-11-21(5-6-25(24)33-7-9-35-10-8-33)31-27(34)26-22-15-32(16-23(22)26)14-18-1-3-19(4-2-18)20-12-29-17-30-13-20/h1-6,11-13,17,22-23,26H,7-10,14-16H2,(H,31,34)
InChIKeyARWSEEPYDMAHPG-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.44
Rot. Bonds6

About N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 69037129) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID69037129
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC NameN-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)c(F)c1)C1C2CN(Cc3ccc(-c4cncnc4)cc3)CC21
InChIInChI=1S/C27H28FN5O2/c28-24-11-21(5-6-25(24)33-7-9-35-10-8-33)31-27(34)26-22-15-32(16-23(22)26)14-18-1-3-19(4-2-18)20-12-29-17-30-13-20/h1-6,11-13,17,22-23,26H,7-10,14-16H2,(H,31,34)
InChIKeyARWSEEPYDMAHPG-UHFFFAOYSA-N
XLogP3.44
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 69037129) is N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is O=C(Nc1ccc(N2CCOCC2)c(F)c1)C1C2CN(Cc3ccc(-c4cncnc4)cc3)CC21.
What is the InChIKey of N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is ARWSEEPYDMAHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c28-24-11-21(5-6-25(24)33-7-9-35-10-8-33)31-27(34)26-22-15-32(16-23(22)26)14-18-1-3-19(4-2-18)20-12-29-17-30-13-20/h1-6,11-13,17,22-23,26H,7-10,14-16H2,(H,31,34).
What are the key properties of N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-morpholin-4-ylphenyl)-3-[(4-pyrimidin-5-ylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 69037129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).