2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide

C27H25FN4O2 — CID 146318504

IUPAC2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide
SMILESCC(C(=O)Nc1cnn(-c2ccccc2)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C27H25FN4O2/c1-16(27(33)31-18-14-30-32(15-18)19-5-3-2-4-6-19)26-21-12-20(13-22(21)26)34-25-9-10-29-24-8-7-17(28)11-23(24)25/h2-11,14-16,20-22,26H,12-13H2,1H3,(H,31,33)/t16?,20?,21-,22+,26?
InChIKeyMBLRMLZRSDNTSY-GMSHZCBRSA-N
MW456.52 g/mol
LogP5.24
Rot. Bonds6

About 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide

2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide (PubChem CID 146318504) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide
PubChem CID146318504
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide
SMILESCC(C(=O)Nc1cnn(-c2ccccc2)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C27H25FN4O2/c1-16(27(33)31-18-14-30-32(15-18)19-5-3-2-4-6-19)26-21-12-20(13-22(21)26)34-25-9-10-29-24-8-7-17(28)11-23(24)25/h2-11,14-16,20-22,26H,12-13H2,1H3,(H,31,33)/t16?,20?,21-,22+,26?
InChIKeyMBLRMLZRSDNTSY-GMSHZCBRSA-N
XLogP5.24
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide (CID 146318504) is 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide is CC(C(=O)Nc1cnn(-c2ccccc2)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide?
The InChIKey is MBLRMLZRSDNTSY-GMSHZCBRSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-16(27(33)31-18-14-30-32(15-18)19-5-3-2-4-6-19)26-21-12-20(13-22(21)26)34-25-9-10-29-24-8-7-17(28)11-23(24)25/h2-11,14-16,20-22,26H,12-13H2,1H3,(H,31,33)/t16?,20?,21-,22+,26?.
What are the key properties of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide?
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide has a molecular weight of 456.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 146318504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).