[4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

C31H26F4N4O4S — CID 90446994

IUPAC[4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCc1nc(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2C2CC2)o1
InChIInChI=1S/C31H26F4N4O4S/c1-16-37-27(31(33,34)35)14-39(16)25-9-8-19(20-12-24(32)23(15-40)26(13-20)44(3,41)42)11-22(25)29-30(43-17(2)38-29)21-5-4-10-36-28(21)18-6-7-18/h4-5,8-14,18,40H,6-7,15H2,1-3H3
InChIKeyGXKZVWKEWWUVBK-UHFFFAOYSA-N
MW626.63 g/mol
LogP6.80
Rot. Bonds7

About [4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

[4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 90446994) has the molecular formula C31H26F4N4O4S and a molecular weight of 626.63 g/mol. Its IUPAC name is [4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
PubChem CID90446994
Molecular FormulaC31H26F4N4O4S
Molecular Weight626.63 g/mol
Exact Mass626.16
IUPAC Name[4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCc1nc(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2C2CC2)o1
InChIInChI=1S/C31H26F4N4O4S/c1-16-37-27(31(33,34)35)14-39(16)25-9-8-19(20-12-24(32)23(15-40)26(13-20)44(3,41)42)11-22(25)29-30(43-17(2)38-29)21-5-4-10-36-28(21)18-6-7-18/h4-5,8-14,18,40H,6-7,15H2,1-3H3
InChIKeyGXKZVWKEWWUVBK-UHFFFAOYSA-N
XLogP6.80
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The IUPAC name of [4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 90446994) is [4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is Cc1nc(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2C2CC2)o1.
What is the InChIKey of [4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The InChIKey is GXKZVWKEWWUVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N4O4S/c1-16-37-27(31(33,34)35)14-39(16)25-9-8-19(20-12-24(32)23(15-40)26(13-20)44(3,41)42)11-22(25)29-30(43-17(2)38-29)21-5-4-10-36-28(21)18-6-7-18/h4-5,8-14,18,40H,6-7,15H2,1-3H3.
What are the key properties of [4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
[4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol has a molecular weight of 626.63 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-(2-cyclopropyl-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 90446994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).