1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one

C23H20F2N4O2 — CID 158623891

IUPAC1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one
SMILESO=C(COc1ccc(F)c(F)c1)CC12CC(Nc3cnc(-c4cccnc4)cn3)(C1)C2
InChIInChI=1S/C23H20F2N4O2/c24-18-4-3-17(6-19(18)25)31-11-16(30)7-22-12-23(13-22,14-22)29-21-10-27-20(9-28-21)15-2-1-5-26-8-15/h1-6,8-10H,7,11-14H2,(H,28,29)
InChIKeyHYINWOBQHAHCPV-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.19
Rot. Bonds8

About 1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one

1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one (PubChem CID 158623891) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one
PubChem CID158623891
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one
SMILESO=C(COc1ccc(F)c(F)c1)CC12CC(Nc3cnc(-c4cccnc4)cn3)(C1)C2
InChIInChI=1S/C23H20F2N4O2/c24-18-4-3-17(6-19(18)25)31-11-16(30)7-22-12-23(13-22,14-22)29-21-10-27-20(9-28-21)15-2-1-5-26-8-15/h1-6,8-10H,7,11-14H2,(H,28,29)
InChIKeyHYINWOBQHAHCPV-UHFFFAOYSA-N
XLogP4.19
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one
CID 159233798
N-[3-[3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxamide
CID 160761354
5-(2-cyclopropylethyl)-N-[3-[3-(3,4-difluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
CID 161006450
1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one
CID 159422064
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide
CID 158128750
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-(furan-2-yl)pyridine-2-carboxamide
CID 160858978
N-[3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide
CID 159085178
2-(5-fluoro-2-pyridin-3-yl-4-pyridinyl)acetic acid
CID 131869932
methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate
CID 79622618
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 158708318
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]indolizine-2-carboxamide
CID 161343802
5-(2-cyclopropylethyl)-N-[3-[3-(4-fluoro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
CID 162017742

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?
The IUPAC name of 1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one (CID 158623891) is 1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?
The canonical SMILES for 1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one is O=C(COc1ccc(F)c(F)c1)CC12CC(Nc3cnc(-c4cccnc4)cn3)(C1)C2.
What is the InChIKey of 1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?
The InChIKey is HYINWOBQHAHCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c24-18-4-3-17(6-19(18)25)31-11-16(30)7-22-12-23(13-22,14-22)29-21-10-27-20(9-28-21)15-2-1-5-26-8-15/h1-6,8-10H,7,11-14H2,(H,28,29).
What are the key properties of 1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?
1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one has a molecular weight of 422.44 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one is sourced from PubChem (CID 158623891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).