1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol

C20H21F4N3O2 — CID 11304445

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cncnc2[nH]1)C(F)(F)F
InChIInChI=1S/C20H21F4N3O2/c1-18(2,15-7-13(21)4-5-16(15)29-3)10-19(28,20(22,23)24)8-14-6-12-9-25-11-26-17(12)27-14/h4-7,9,11,28H,8,10H2,1-3H3,(H,25,26,27)
InChIKeyRSMAEJMIEPTWJC-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.31
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol (PubChem CID 11304445) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol
PubChem CID11304445
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cncnc2[nH]1)C(F)(F)F
InChIInChI=1S/C20H21F4N3O2/c1-18(2,15-7-13(21)4-5-16(15)29-3)10-19(28,20(22,23)24)8-14-6-12-9-25-11-26-17(12)27-14/h4-7,9,11,28H,8,10H2,1-3H3,(H,25,26,27)
InChIKeyRSMAEJMIEPTWJC-UHFFFAOYSA-N
XLogP4.31
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol (CID 11304445) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cncnc2[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol?
The InChIKey is RSMAEJMIEPTWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c1-18(2,15-7-13(21)4-5-16(15)29-3)10-19(28,20(22,23)24)8-14-6-12-9-25-11-26-17(12)27-14/h4-7,9,11,28H,8,10H2,1-3H3,(H,25,26,27).
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol has a molecular weight of 411.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-6-ylmethyl)pentan-2-ol is sourced from PubChem (CID 11304445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).