3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol

C22H15ClF4N6O2 — CID 170775109

IUPAC3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nc2c(F)c(Oc3ccc4ncc(-c5cnn(CC(O)C(F)(F)F)c5)nc4c3Cl)ccc2[nH]1
InChIInChI=1S/C22H15ClF4N6O2/c1-10-30-13-3-5-16(19(24)21(13)31-10)35-15-4-2-12-20(18(15)23)32-14(7-28-12)11-6-29-33(8-11)9-17(34)22(25,26)27/h2-8,17,34H,9H2,1H3,(H,30,31)
InChIKeyOVXNNQDPKWQWNZ-UHFFFAOYSA-N
MW506.85 g/mol
LogP5.19
Rot. Bonds5

About 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol

3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 170775109) has the molecular formula C22H15ClF4N6O2 and a molecular weight of 506.85 g/mol. Its IUPAC name is 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID170775109
Molecular FormulaC22H15ClF4N6O2
Molecular Weight506.85 g/mol
Exact Mass506.09
IUPAC Name3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nc2c(F)c(Oc3ccc4ncc(-c5cnn(CC(O)C(F)(F)F)c5)nc4c3Cl)ccc2[nH]1
InChIInChI=1S/C22H15ClF4N6O2/c1-10-30-13-3-5-16(19(24)21(13)31-10)35-15-4-2-12-20(18(15)23)32-14(7-28-12)11-6-29-33(8-11)9-17(34)22(25,26)27/h2-8,17,34H,9H2,1H3,(H,30,31)
InChIKeyOVXNNQDPKWQWNZ-UHFFFAOYSA-N
XLogP5.19
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.85
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol (CID 170775109) is 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol is Cc1nc2c(F)c(Oc3ccc4ncc(-c5cnn(CC(O)C(F)(F)F)c5)nc4c3Cl)ccc2[nH]1.
What is the InChIKey of 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is OVXNNQDPKWQWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N6O2/c1-10-30-13-3-5-16(19(24)21(13)31-10)35-15-4-2-12-20(18(15)23)32-14(7-28-12)11-6-29-33(8-11)9-17(34)22(25,26)27/h2-8,17,34H,9H2,1H3,(H,30,31).
What are the key properties of 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 506.85 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 170775109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).