2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol

C31H41F3N6O3 — CID 130418671

IUPAC2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol
SMILESC[C@@H]1[C@H](OC(C)(C)O)[C@@H](CN2CC(F)(F)CC23CCN(CCc2ccc(F)cc2)CC3)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C31H41F3N6O3/c1-20-26(23-8-9-24-28(35)36-19-37-40(23)24)42-25(27(20)43-29(2,3)41)16-39-18-31(33,34)17-30(39)11-14-38(15-12-30)13-10-21-4-6-22(32)7-5-21/h4-9,19-20,25-27,41H,10-18H2,1-3H3,(H2,35,36,37)/t20-,25+,26+,27-/m0/s1
InChIKeyTXHDKHQRSDNYHS-UJODKQELSA-N
MW602.70 g/mol
LogP4.06
Rot. Bonds8

About 2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol

2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol (PubChem CID 130418671) has the molecular formula C31H41F3N6O3 and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol
PubChem CID130418671
Molecular FormulaC31H41F3N6O3
Molecular Weight602.70 g/mol
Exact Mass602.32
IUPAC Name2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol
SMILESC[C@@H]1[C@H](OC(C)(C)O)[C@@H](CN2CC(F)(F)CC23CCN(CCc2ccc(F)cc2)CC3)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C31H41F3N6O3/c1-20-26(23-8-9-24-28(35)36-19-37-40(23)24)42-25(27(20)43-29(2,3)41)16-39-18-31(33,34)17-30(39)11-14-38(15-12-30)13-10-21-4-6-22(32)7-5-21/h4-9,19-20,25-27,41H,10-18H2,1-3H3,(H2,35,36,37)/t20-,25+,26+,27-/m0/s1
InChIKeyTXHDKHQRSDNYHS-UJODKQELSA-N
XLogP4.06
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
The IUPAC name of 2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol (CID 130418671) is 2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol.
What is the SMILES notation for 2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
The canonical SMILES for 2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol is C[C@@H]1[C@H](OC(C)(C)O)[C@@H](CN2CC(F)(F)CC23CCN(CCc2ccc(F)cc2)CC3)O[C@H]1c1ccc2c(N)ncnn12.
What is the InChIKey of 2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
The InChIKey is TXHDKHQRSDNYHS-UJODKQELSA-N. The full InChI is InChI=1S/C31H41F3N6O3/c1-20-26(23-8-9-24-28(35)36-19-37-40(23)24)42-25(27(20)43-29(2,3)41)16-39-18-31(33,34)17-30(39)11-14-38(15-12-30)13-10-21-4-6-22(32)7-5-21/h4-9,19-20,25-27,41H,10-18H2,1-3H3,(H2,35,36,37)/t20-,25+,26+,27-/m0/s1.
What are the key properties of 2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol has a molecular weight of 602.70 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 130418671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).