N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H26FN5O — CID 123467761

IUPACN-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESNC(Cc1ccc(-c2cnn(-c3ccccc3)c2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C24H26FN5O/c25-21-11-15(18-13-27-30(14-18)20-4-2-1-3-5-20)6-7-16(21)12-22(26)29-24(31)23-17-8-9-19(10-17)28-23/h1-7,11,13-14,17,19,22-23,28H,8-10,12,26H2,(H,29,31)
InChIKeyBHXIWJWVFBHWIY-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.76
Rot. Bonds6

About N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123467761) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID123467761
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC NameN-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESNC(Cc1ccc(-c2cnn(-c3ccccc3)c2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C24H26FN5O/c25-21-11-15(18-13-27-30(14-18)20-4-2-1-3-5-20)6-7-16(21)12-22(26)29-24(31)23-17-8-9-19(10-17)28-23/h1-7,11,13-14,17,19,22-23,28H,8-10,12,26H2,(H,29,31)
InChIKeyBHXIWJWVFBHWIY-UHFFFAOYSA-N
XLogP2.76
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123467761) is N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is NC(Cc1ccc(-c2cnn(-c3ccccc3)c2)cc1F)NC(=O)C1NC2CCC1C2.
What is the InChIKey of N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is BHXIWJWVFBHWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c25-21-11-15(18-13-27-30(14-18)20-4-2-1-3-5-20)6-7-16(21)12-22(26)29-24(31)23-17-8-9-19(10-17)28-23/h1-7,11,13-14,17,19,22-23,28H,8-10,12,26H2,(H,29,31).
What are the key properties of N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123467761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).