(1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C27H28FN9O — CID 118032911

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESC[C@@H]1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)CCN1c1ncc([C@@](C)(O)c2ccc(F)cc2)cn1
InChIInChI=1S/C27H28FN9O/c1-18-14-35(25-24-10-19(16-37(24)33-17-31-25)20-11-32-34(3)15-20)8-9-36(18)26-29-12-22(13-30-26)27(2,38)21-4-6-23(28)7-5-21/h4-7,10-13,15-18,38H,8-9,14H2,1-3H3/t18-,27+/m1/s1
InChIKeyTXNMFHSHEJRKSX-CLYVBNDRSA-N
MW513.58 g/mol
LogP3.03
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

(1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032911) has the molecular formula C27H28FN9O and a molecular weight of 513.58 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118032911
Molecular FormulaC27H28FN9O
Molecular Weight513.58 g/mol
Exact Mass513.24
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESC[C@@H]1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)CCN1c1ncc([C@@](C)(O)c2ccc(F)cc2)cn1
InChIInChI=1S/C27H28FN9O/c1-18-14-35(25-24-10-19(16-37(24)33-17-31-25)20-11-32-34(3)15-20)8-9-36(18)26-29-12-22(13-30-26)27(2,38)21-4-6-23(28)7-5-21/h4-7,10-13,15-18,38H,8-9,14H2,1-3H3/t18-,27+/m1/s1
InChIKeyTXNMFHSHEJRKSX-CLYVBNDRSA-N
XLogP3.03
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032911) is (1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is C[C@@H]1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)CCN1c1ncc([C@@](C)(O)c2ccc(F)cc2)cn1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is TXNMFHSHEJRKSX-CLYVBNDRSA-N. The full InChI is InChI=1S/C27H28FN9O/c1-18-14-35(25-24-10-19(16-37(24)33-17-31-25)20-11-32-34(3)15-20)8-9-36(18)26-29-12-22(13-30-26)27(2,38)21-4-6-23(28)7-5-21/h4-7,10-13,15-18,38H,8-9,14H2,1-3H3/t18-,27+/m1/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
(1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 513.58 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).