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-morpholin-4-ylpropan-1-one

C27H37F2N7O4 — CID 155178379

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-morpholin-4-ylpropan-1-one
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H37F2N7O4/c1-17(16-40-25(28)29)32-26-30-14-23-21(12-22(36(23)33-26)18-4-6-20(37)7-5-18)19-13-31-35(15-19)27(2,3)24(38)34-8-10-39-11-9-34/h12-15,17-18,20,25,37H,4-11,16H2,1-3H3,(H,32,33)/t17-,18?,20?/m0/s1
InChIKeyXOEPMFFFZZHTIX-ZJRDLVKKSA-N
MW561.63 g/mol
LogP3.24
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-morpholin-4-ylpropan-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-morpholin-4-ylpropan-1-one (PubChem CID 155178379) has the molecular formula C27H37F2N7O4 and a molecular weight of 561.63 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-morpholin-4-ylpropan-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-morpholin-4-ylpropan-1-one
PubChem CID155178379
Molecular FormulaC27H37F2N7O4
Molecular Weight561.63 g/mol
Exact Mass561.29
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-morpholin-4-ylpropan-1-one
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H37F2N7O4/c1-17(16-40-25(28)29)32-26-30-14-23-21(12-22(36(23)33-26)18-4-6-20(37)7-5-18)19-13-31-35(15-19)27(2,3)24(38)34-8-10-39-11-9-34/h12-15,17-18,20,25,37H,4-11,16H2,1-3H3,(H,32,33)/t17-,18?,20?/m0/s1
InChIKeyXOEPMFFFZZHTIX-ZJRDLVKKSA-N
XLogP3.24
TPSA119.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 53.24
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-morpholin-4-ylpropan-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-morpholin-4-ylpropan-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-morpholin-4-ylpropan-1-one (CID 155178379) 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-morpholin-4-ylpropan-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-morpholin-4-ylpropan-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-morpholin-4-ylpropan-1-one is C[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)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-morpholin-4-ylpropan-1-one?
The InChIKey is XOEPMFFFZZHTIX-ZJRDLVKKSA-N. The full InChI is InChI=1S/C27H37F2N7O4/c1-17(16-40-25(28)29)32-26-30-14-23-21(12-22(36(23)33-26)18-4-6-20(37)7-5-18)19-13-31-35(15-19)27(2,3)24(38)34-8-10-39-11-9-34/h12-15,17-18,20,25,37H,4-11,16H2,1-3H3,(H,32,33)/t17-,18?,20?/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-morpholin-4-ylpropan-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-morpholin-4-ylpropan-1-one has a molecular weight of 561.63 g/mol, XLogP of 3.24, 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-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 155178379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).