8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline

C25H21ClF2N6O — CID 164870541

IUPAC8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn(C(C)C6CC(F)(F)C6)c5)nc4c3Cl)cc2[nH]1
InChIInChI=1S/C25H21ClF2N6O/c1-13(15-8-25(27,28)9-15)34-12-16(10-30-34)21-11-29-19-5-6-22(23(26)24(19)33-21)35-17-3-4-18-20(7-17)32-14(2)31-18/h3-7,10-13,15H,8-9H2,1-2H3,(H,31,32)
InChIKeyFMDOIQCHYIAIKN-UHFFFAOYSA-N
MW494.93 g/mol
LogP6.73
Rot. Bonds5

About 8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline

8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline (PubChem CID 164870541) has the molecular formula C25H21ClF2N6O and a molecular weight of 494.93 g/mol. Its IUPAC name is 8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline.

Molecular Properties

Compound Name8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
PubChem CID164870541
Molecular FormulaC25H21ClF2N6O
Molecular Weight494.93 g/mol
Exact Mass494.14
IUPAC Name8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn(C(C)C6CC(F)(F)C6)c5)nc4c3Cl)cc2[nH]1
InChIInChI=1S/C25H21ClF2N6O/c1-13(15-8-25(27,28)9-15)34-12-16(10-30-34)21-11-29-19-5-6-22(23(26)24(19)33-21)35-17-3-4-18-20(7-17)32-14(2)31-18/h3-7,10-13,15H,8-9H2,1-2H3,(H,31,32)
InChIKeyFMDOIQCHYIAIKN-UHFFFAOYSA-N
XLogP6.73
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
The IUPAC name of 8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline (CID 164870541) is 8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline.
What is the SMILES notation for 8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
The canonical SMILES for 8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(C(C)C6CC(F)(F)C6)c5)nc4c3Cl)cc2[nH]1.
What is the InChIKey of 8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
The InChIKey is FMDOIQCHYIAIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N6O/c1-13(15-8-25(27,28)9-15)34-12-16(10-30-34)21-11-29-19-5-6-22(23(26)24(19)33-21)35-17-3-4-18-20(7-17)32-14(2)31-18/h3-7,10-13,15H,8-9H2,1-2H3,(H,31,32).
What are the key properties of 8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline has a molecular weight of 494.93 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[1-[1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline is sourced from PubChem (CID 164870541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).