2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol

C14H16F3N5O — CID 95576092

IUPAC2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
SMILESOCCn1ncc2c1CCC[C@H]2Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)12-4-5-18-13(21-12)20-10-2-1-3-11-9(10)8-19-22(11)6-7-23/h4-5,8,10,23H,1-3,6-7H2,(H,18,20,21)/t10-/m1/s1
InChIKeyXMKAXGJODJQPGH-SNVBAGLBSA-N
MW327.31 g/mol
LogP2.17
Rot. Bonds4

About 2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol

2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol (PubChem CID 95576092) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
PubChem CID95576092
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
SMILESOCCn1ncc2c1CCC[C@H]2Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)12-4-5-18-13(21-12)20-10-2-1-3-11-9(10)8-19-22(11)6-7-23/h4-5,8,10,23H,1-3,6-7H2,(H,18,20,21)/t10-/m1/s1
InChIKeyXMKAXGJODJQPGH-SNVBAGLBSA-N
XLogP2.17
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The IUPAC name of 2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol (CID 95576092) is 2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol.
What is the SMILES notation for 2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The canonical SMILES for 2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol is OCCn1ncc2c1CCC[C@H]2Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The InChIKey is XMKAXGJODJQPGH-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16F3N5O/c15-14(16,17)12-4-5-18-13(21-12)20-10-2-1-3-11-9(10)8-19-22(11)6-7-23/h4-5,8,10,23H,1-3,6-7H2,(H,18,20,21)/t10-/m1/s1.
What are the key properties of 2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol has a molecular weight of 327.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol is sourced from PubChem (CID 95576092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).