2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one

C26H34F3N7O3 — CID 155178661

IUPAC2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F
InChIInChI=1S/C26H34F3N7O3/c1-16(26(27,28)29)32-24-30-14-22-20(12-21(36(22)33-24)17-4-6-19(37)7-5-17)18-13-31-35(15-18)25(2,3)23(38)34-8-10-39-11-9-34/h12-17,19,37H,4-11H2,1-3H3,(H,32,33)/t16-,17?,19?/m0/s1
InChIKeyHWQRBVPSPGDYFU-MUYFXNHWSA-N
MW549.60 g/mol
LogP3.57
Rot. Bonds6

About 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one

2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one (PubChem CID 155178661) has the molecular formula C26H34F3N7O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one
PubChem CID155178661
Molecular FormulaC26H34F3N7O3
Molecular Weight549.60 g/mol
Exact Mass549.27
IUPAC Name2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F
InChIInChI=1S/C26H34F3N7O3/c1-16(26(27,28)29)32-24-30-14-22-20(12-21(36(22)33-24)17-4-6-19(37)7-5-17)18-13-31-35(15-18)25(2,3)23(38)34-8-10-39-11-9-34/h12-17,19,37H,4-11H2,1-3H3,(H,32,33)/t16-,17?,19?/m0/s1
InChIKeyHWQRBVPSPGDYFU-MUYFXNHWSA-N
XLogP3.57
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one (CID 155178661) is 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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](Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F.
What is the InChIKey of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one?
The InChIKey is HWQRBVPSPGDYFU-MUYFXNHWSA-N. The full InChI is InChI=1S/C26H34F3N7O3/c1-16(26(27,28)29)32-24-30-14-22-20(12-21(36(22)33-24)17-4-6-19(37)7-5-17)18-13-31-35(15-18)25(2,3)23(38)34-8-10-39-11-9-34/h12-17,19,37H,4-11H2,1-3H3,(H,32,33)/t16-,17?,19?/m0/s1.
What are the key properties of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one?
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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 549.60 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]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 155178661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).