1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol

C22H17F6N5O — CID 54588783

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol
SMILESCc1cnc2[nH]cc(Cc3cnc(Nc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)nc3)c2c1
InChIInChI=1S/C22H17F6N5O/c1-12-6-17-14(11-30-18(17)29-8-12)7-13-9-31-19(32-10-13)33-16-4-2-15(3-5-16)20(34,21(23,24)25)22(26,27)28/h2-6,8-11,34H,7H2,1H3,(H,29,30)(H,31,32,33)
InChIKeyLJBZLWOBKVYABU-UHFFFAOYSA-N
MW481.40 g/mol
LogP5.31
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol (PubChem CID 54588783) has the molecular formula C22H17F6N5O and a molecular weight of 481.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol
PubChem CID54588783
Molecular FormulaC22H17F6N5O
Molecular Weight481.40 g/mol
Exact Mass481.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol
SMILESCc1cnc2[nH]cc(Cc3cnc(Nc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)nc3)c2c1
InChIInChI=1S/C22H17F6N5O/c1-12-6-17-14(11-30-18(17)29-8-12)7-13-9-31-19(32-10-13)33-16-4-2-15(3-5-16)20(34,21(23,24)25)22(26,27)28/h2-6,8-11,34H,7H2,1H3,(H,29,30)(H,31,32,33)
InChIKeyLJBZLWOBKVYABU-UHFFFAOYSA-N
XLogP5.31
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol (CID 54588783) is 1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol is Cc1cnc2[nH]cc(Cc3cnc(Nc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)nc3)c2c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol?
The InChIKey is LJBZLWOBKVYABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O/c1-12-6-17-14(11-30-18(17)29-8-12)7-13-9-31-19(32-10-13)33-16-4-2-15(3-5-16)20(34,21(23,24)25)22(26,27)28/h2-6,8-11,34H,7H2,1H3,(H,29,30)(H,31,32,33).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol has a molecular weight of 481.40 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 54588783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).