3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol

C28H29F2N5O2 — CID 145182470

IUPAC3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol
SMILESCC[C@H]1CCC(c2cncc(-c3nc(C(O)(CC)CC)co3)n2)c2nnc(-c3c(F)cccc3F)cc21
InChIInChI=1S/C28H29F2N5O2/c1-4-16-10-11-17(26-18(16)12-21(34-35-26)25-19(29)8-7-9-20(25)30)22-13-31-14-23(32-22)27-33-24(15-37-27)28(36,5-2)6-3/h7-9,12-17,36H,4-6,10-11H2,1-3H3/t16-,17?/m0/s1
InChIKeyGYCTVIJJJPMMIA-BHWOMJMDSA-N
MW505.57 g/mol
LogP6.29
Rot. Bonds7

About 3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol

3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol (PubChem CID 145182470) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol.

Molecular Properties

Compound Name3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol
PubChem CID145182470
Molecular FormulaC28H29F2N5O2
Molecular Weight505.57 g/mol
Exact Mass505.23
IUPAC Name3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol
SMILESCC[C@H]1CCC(c2cncc(-c3nc(C(O)(CC)CC)co3)n2)c2nnc(-c3c(F)cccc3F)cc21
InChIInChI=1S/C28H29F2N5O2/c1-4-16-10-11-17(26-18(16)12-21(34-35-26)25-19(29)8-7-9-20(25)30)22-13-31-14-23(32-22)27-33-24(15-37-27)28(36,5-2)6-3/h7-9,12-17,36H,4-6,10-11H2,1-3H3/t16-,17?/m0/s1
InChIKeyGYCTVIJJJPMMIA-BHWOMJMDSA-N
XLogP6.29
TPSA97.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol?
The IUPAC name of 3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol (CID 145182470) is 3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol.
What is the SMILES notation for 3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol?
The canonical SMILES for 3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol is CC[C@H]1CCC(c2cncc(-c3nc(C(O)(CC)CC)co3)n2)c2nnc(-c3c(F)cccc3F)cc21.
What is the InChIKey of 3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol?
The InChIKey is GYCTVIJJJPMMIA-BHWOMJMDSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-4-16-10-11-17(26-18(16)12-21(34-35-26)25-19(29)8-7-9-20(25)30)22-13-31-14-23(32-22)27-33-24(15-37-27)28(36,5-2)6-3/h7-9,12-17,36H,4-6,10-11H2,1-3H3/t16-,17?/m0/s1.
What are the key properties of 3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol?
3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol has a molecular weight of 505.57 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[(5S)-3-(2,6-difluorophenyl)-5-ethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]pentan-3-ol is sourced from PubChem (CID 145182470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).