2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

C28H40F2N8O3 — CID 155178665

IUPAC2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H40F2N8O3/c1-18(17-41-26(29)30)33-27-31-15-24-22(13-23(38(24)34-27)19-5-7-21(39)8-6-19)20-14-32-37(16-20)28(2,3)25(40)36-11-9-35(4)10-12-36/h13-16,18-19,21,26,39H,5-12,17H2,1-4H3,(H,33,34)/t18-,19?,21?/m0/s1
InChIKeyIYGLFIMBKFZNSY-JSOIOWGOSA-N
MW574.68 g/mol
LogP3.16
Rot. Bonds9

About 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 155178665) has the molecular formula C28H40F2N8O3 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID155178665
Molecular FormulaC28H40F2N8O3
Molecular Weight574.68 g/mol
Exact Mass574.32
IUPAC Name2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H40F2N8O3/c1-18(17-41-26(29)30)33-27-31-15-24-22(13-23(38(24)34-27)19-5-7-21(39)8-6-19)20-14-32-37(16-20)28(2,3)25(40)36-11-9-35(4)10-12-36/h13-16,18-19,21,26,39H,5-12,17H2,1-4H3,(H,33,34)/t18-,19?,21?/m0/s1
InChIKeyIYGLFIMBKFZNSY-JSOIOWGOSA-N
XLogP3.16
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (CID 155178665) is 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is C[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is IYGLFIMBKFZNSY-JSOIOWGOSA-N. The full InChI is InChI=1S/C28H40F2N8O3/c1-18(17-41-26(29)30)33-27-31-15-24-22(13-23(38(24)34-27)19-5-7-21(39)8-6-19)20-14-32-37(16-20)28(2,3)25(40)36-11-9-35(4)10-12-36/h13-16,18-19,21,26,39H,5-12,17H2,1-4H3,(H,33,34)/t18-,19?,21?/m0/s1.
What are the key properties of 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 574.68 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 155178665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).