(4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone

C28H41F2N5O3 — CID 155178733

IUPAC(4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone
SMILESCOC[C@H](C)Nc1ncc2c(C3CCC(C(=O)N4CCC(F)(F)CC4)CC3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H41F2N5O3/c1-18(17-38-2)32-27-31-16-25-23(15-24(35(25)33-27)20-7-9-22(36)10-8-20)19-3-5-21(6-4-19)26(37)34-13-11-28(29,30)12-14-34/h15-16,18-22,36H,3-14,17H2,1-2H3,(H,32,33)/t18-,19?,20?,21?,22?/m0/s1
InChIKeyUYXXLTBTAQONRJ-RLQPZKOJSA-N
MW533.66 g/mol
LogP4.73
Rot. Bonds7

About (4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone

(4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone (PubChem CID 155178733) has the molecular formula C28H41F2N5O3 and a molecular weight of 533.66 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone
PubChem CID155178733
Molecular FormulaC28H41F2N5O3
Molecular Weight533.66 g/mol
Exact Mass533.32
IUPAC Name(4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone
SMILESCOC[C@H](C)Nc1ncc2c(C3CCC(C(=O)N4CCC(F)(F)CC4)CC3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H41F2N5O3/c1-18(17-38-2)32-27-31-16-25-23(15-24(35(25)33-27)20-7-9-22(36)10-8-20)19-3-5-21(6-4-19)26(37)34-13-11-28(29,30)12-14-34/h15-16,18-22,36H,3-14,17H2,1-2H3,(H,32,33)/t18-,19?,20?,21?,22?/m0/s1
InChIKeyUYXXLTBTAQONRJ-RLQPZKOJSA-N
XLogP4.73
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone (CID 155178733) is (4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone is COC[C@H](C)Nc1ncc2c(C3CCC(C(=O)N4CCC(F)(F)CC4)CC3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone?
The InChIKey is UYXXLTBTAQONRJ-RLQPZKOJSA-N. The full InChI is InChI=1S/C28H41F2N5O3/c1-18(17-38-2)32-27-31-16-25-23(15-24(35(25)33-27)20-7-9-22(36)10-8-20)19-3-5-21(6-4-19)26(37)34-13-11-28(29,30)12-14-34/h15-16,18-22,36H,3-14,17H2,1-2H3,(H,32,33)/t18-,19?,20?,21?,22?/m0/s1.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone?
(4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone has a molecular weight of 533.66 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]methanone is sourced from PubChem (CID 155178733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).