6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

C27H26F3N9 — CID 118032941

IUPAC6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(C)c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C27H26F3N9/c1-27(2,24-21(29)9-20(28)10-22(24)30)19-12-31-26(32-13-19)38-6-4-37(5-7-38)25-23-8-17(15-39(23)35-16-33-25)18-11-34-36(3)14-18/h8-16H,4-7H2,1-3H3
InChIKeyPRTFLXYUVNSFGC-UHFFFAOYSA-N
MW533.56 g/mol
LogP3.99
Rot. Bonds5

About 6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032941) has the molecular formula C27H26F3N9 and a molecular weight of 533.56 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032941
Molecular FormulaC27H26F3N9
Molecular Weight533.56 g/mol
Exact Mass533.23
IUPAC Name6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(C)c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C27H26F3N9/c1-27(2,24-21(29)9-20(28)10-22(24)30)19-12-31-26(32-13-19)38-6-4-37(5-7-38)25-23-8-17(15-39(23)35-16-33-25)18-11-34-36(3)14-18/h8-16H,4-7H2,1-3H3
InChIKeyPRTFLXYUVNSFGC-UHFFFAOYSA-N
XLogP3.99
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 118032941) is 6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(C)c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is PRTFLXYUVNSFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9/c1-27(2,24-21(29)9-20(28)10-22(24)30)19-12-31-26(32-13-19)38-6-4-37(5-7-38)25-23-8-17(15-39(23)35-16-33-25)18-11-34-36(3)14-18/h8-16H,4-7H2,1-3H3.
What are the key properties of 6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 533.56 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-4-[4-[5-[2-(2,4,6-trifluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118032941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).