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

C23H23F3N4O2 — CID 156514304

IUPACN-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide
SMILESCCC(C(=O)Nc1cnn(C(F)F)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H23F3N4O2/c1-2-15(22(31)29-13-10-28-30(11-13)23(25)26)21-16-8-14(9-17(16)21)32-20-5-6-27-19-4-3-12(24)7-18(19)20/h3-7,10-11,14-17,21,23H,2,8-9H2,1H3,(H,29,31)/t14?,15?,16-,17+,21?
InChIKeyIUQTZHUBUDTDPU-SEBLRQCZSA-N
MW444.46 g/mol
LogP5.03
Rot. Bonds7

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

N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide (PubChem CID 156514304) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide
PubChem CID156514304
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide
SMILESCCC(C(=O)Nc1cnn(C(F)F)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H23F3N4O2/c1-2-15(22(31)29-13-10-28-30(11-13)23(25)26)21-16-8-14(9-17(16)21)32-20-5-6-27-19-4-3-12(24)7-18(19)20/h3-7,10-11,14-17,21,23H,2,8-9H2,1H3,(H,29,31)/t14?,15?,16-,17+,21?
InChIKeyIUQTZHUBUDTDPU-SEBLRQCZSA-N
XLogP5.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S)-1-(3-fluoro-4-((2-(1-methyl-1H-pyrazol-3-yl)quinolin-4-yl)methoxy)benzyl)-N2-hydroxycyclopropane-1,2-dicarboxamide
CID 44581163
N-(1-ethylpyrazol-4-yl)-2-[4-(6-fluoroquinolin-4-yloxy)-2-methoxyphenyl]acetamide
CID 24758982
N-(1-ethylpyrazol-4-yl)-2-[4-(7-fluoroquinolin-4-yl)oxy-2-methoxyphenyl]acetamide
CID 24758983
2-{[(4-Fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)-N-3-pyridinylbenzamide
CID 67107333
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 995873
3-(4-((S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl)-1H-1,2,3-triazol-1-yl)-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
CID 42641704
N-(1-ethylpyrazol-4-yl)-2-[2-methoxy-4-(6-methoxyquinolin-4-yl)oxyphenyl]acetamide
CID 70681395
2,2-difluoro-N-[(1R,2S)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]oxy-3-methyl-1-phenylbutan-2-yl]propanamide
CID 145965716
N-(2-aminophenyl)-4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinoline-7-carboxamide
CID 145971645
2-cyclopropyl-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide
CID 146318356
N-(4-fluorophenyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propanamide
CID 146318359
2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide
CID 146318376

Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide?
The IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide (CID 156514304) is N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide.
What is the SMILES notation for N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide?
The canonical SMILES for N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide is CCC(C(=O)Nc1cnn(C(F)F)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide?
The InChIKey is IUQTZHUBUDTDPU-SEBLRQCZSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-2-15(22(31)29-13-10-28-30(11-13)23(25)26)21-16-8-14(9-17(16)21)32-20-5-6-27-19-4-3-12(24)7-18(19)20/h3-7,10-11,14-17,21,23H,2,8-9H2,1H3,(H,29,31)/t14?,15?,16-,17+,21?.
What are the key properties of N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide?
N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide has a molecular weight of 444.46 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide is sourced from PubChem (CID 156514304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).