2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol

C22H21F3N4O2 — CID 90182140

IUPAC2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol
SMILESCc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(C(O)C(F)(F)F)nc2)nc1
InChIInChI=1S/C22H21F3N4O2/c1-12-3-5-18(27-8-12)16-7-15(16)11-31-21-17(10-26-13(2)29-21)14-4-6-19(28-9-14)20(30)22(23,24)25/h3-6,8-10,15-16,20,30H,7,11H2,1-2H3/t15-,16+,20?/m1/s1
InChIKeyKTHYPVCKEKSFTP-BUWRGNEYSA-N
MW430.43 g/mol
LogP4.33
Rot. Bonds6

About 2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol

2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol (PubChem CID 90182140) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol
PubChem CID90182140
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol
SMILESCc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(C(O)C(F)(F)F)nc2)nc1
InChIInChI=1S/C22H21F3N4O2/c1-12-3-5-18(27-8-12)16-7-15(16)11-31-21-17(10-26-13(2)29-21)14-4-6-19(28-9-14)20(30)22(23,24)25/h3-6,8-10,15-16,20,30H,7,11H2,1-2H3/t15-,16+,20?/m1/s1
InChIKeyKTHYPVCKEKSFTP-BUWRGNEYSA-N
XLogP4.33
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol (CID 90182140) is 2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol is Cc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(C(O)C(F)(F)F)nc2)nc1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol?
The InChIKey is KTHYPVCKEKSFTP-BUWRGNEYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-12-3-5-18(27-8-12)16-7-15(16)11-31-21-17(10-26-13(2)29-21)14-4-6-19(28-9-14)20(30)22(23,24)25/h3-6,8-10,15-16,20,30H,7,11H2,1-2H3/t15-,16+,20?/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol?
2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol has a molecular weight of 430.43 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[2-methyl-4-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]-2-pyridinyl]ethanol is sourced from PubChem (CID 90182140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).