1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol

C25H25F3N4O2 — CID 46939115

IUPAC1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCOc1ccc(-c2cncnc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIInChI=1S/C25H25F3N4O2/c1-23(2,20-9-16(4-5-22(20)34-3)18-11-30-15-31-12-18)14-24(33,25(26,27)28)10-19-8-17-6-7-29-13-21(17)32-19/h4-9,11-13,15,32-33H,10,14H2,1-3H3
InChIKeyXBQOGUUBKKKKHI-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.23
Rot. Bonds7

About 1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol

1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (PubChem CID 46939115) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
PubChem CID46939115
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCOc1ccc(-c2cncnc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIInChI=1S/C25H25F3N4O2/c1-23(2,20-9-16(4-5-22(20)34-3)18-11-30-15-31-12-18)14-24(33,25(26,27)28)10-19-8-17-6-7-29-13-21(17)32-19/h4-9,11-13,15,32-33H,10,14H2,1-3H3
InChIKeyXBQOGUUBKKKKHI-UHFFFAOYSA-N
XLogP5.23
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (CID 46939115) is 1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is COc1ccc(-c2cncnc2)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The InChIKey is XBQOGUUBKKKKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-23(2,20-9-16(4-5-22(20)34-3)18-11-30-15-31-12-18)14-24(33,25(26,27)28)10-19-8-17-6-7-29-13-21(17)32-19/h4-9,11-13,15,32-33H,10,14H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol has a molecular weight of 470.50 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(2-methoxy-5-pyrimidin-5-ylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is sourced from PubChem (CID 46939115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).