N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H25FN6O2 — CID 165138309

IUPACN-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C2CC2)c(F)n1)C1C2CC2CN1C(=O)Cc1cn[nH]n1
InChIInChI=1S/C25H25FN6O2/c26-24-18(14-6-7-14)8-9-20(28-24)22(15-4-2-1-3-5-15)29-25(34)23-19-10-16(19)13-32(23)21(33)11-17-12-27-31-30-17/h1-5,8-9,12,14,16,19,22-23H,6-7,10-11,13H2,(H,29,34)(H,27,30,31)
InChIKeyDWKSCVCIHROIIJ-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.51
Rot. Bonds7

About N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 165138309) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID165138309
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC NameN-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C2CC2)c(F)n1)C1C2CC2CN1C(=O)Cc1cn[nH]n1
InChIInChI=1S/C25H25FN6O2/c26-24-18(14-6-7-14)8-9-20(28-24)22(15-4-2-1-3-5-15)29-25(34)23-19-10-16(19)13-32(23)21(33)11-17-12-27-31-30-17/h1-5,8-9,12,14,16,19,22-23H,6-7,10-11,13H2,(H,29,34)(H,27,30,31)
InChIKeyDWKSCVCIHROIIJ-UHFFFAOYSA-N
XLogP2.51
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 165138309) is N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is O=C(NC(c1ccccc1)c1ccc(C2CC2)c(F)n1)C1C2CC2CN1C(=O)Cc1cn[nH]n1.
What is the InChIKey of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is DWKSCVCIHROIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c26-24-18(14-6-7-14)8-9-20(28-24)22(15-4-2-1-3-5-15)29-25(34)23-19-10-16(19)13-32(23)21(33)11-17-12-27-31-30-17/h1-5,8-9,12,14,16,19,22-23H,6-7,10-11,13H2,(H,29,34)(H,27,30,31).
What are the key properties of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 165138309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).