tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate

C25H36F2N6O5 — CID 149068218

IUPACtert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1CC(F)(F)CN1C[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H36F2N6O5/c1-23(2,3)38-22(34)29-9-8-14-10-25(26,27)12-32(14)11-17-19-20(37-24(4,5)36-19)18(35-17)15-6-7-16-21(28)30-13-31-33(15)16/h6-7,13-14,17-20H,8-12H2,1-5H3,(H,29,34)(H2,28,30,31)/t14-,17-,18+,19-,20+/m1/s1
InChIKeyQNGKNPCZMJPKFA-QSWMPLQWSA-N
MW538.60 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate

tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate (PubChem CID 149068218) has the molecular formula C25H36F2N6O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate
PubChem CID149068218
Molecular FormulaC25H36F2N6O5
Molecular Weight538.60 g/mol
Exact Mass538.27
IUPAC Nametert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1CC(F)(F)CN1C[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H36F2N6O5/c1-23(2,3)38-22(34)29-9-8-14-10-25(26,27)12-32(14)11-17-19-20(37-24(4,5)36-19)18(35-17)15-6-7-16-21(28)30-13-31-33(15)16/h6-7,13-14,17-20H,8-12H2,1-5H3,(H,29,34)(H2,28,30,31)/t14-,17-,18+,19-,20+/m1/s1
InChIKeyQNGKNPCZMJPKFA-QSWMPLQWSA-N
XLogP2.90
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate (CID 149068218) is tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC[C@@H]1CC(F)(F)CN1C[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?
The InChIKey is QNGKNPCZMJPKFA-QSWMPLQWSA-N. The full InChI is InChI=1S/C25H36F2N6O5/c1-23(2,3)38-22(34)29-9-8-14-10-25(26,27)12-32(14)11-17-19-20(37-24(4,5)36-19)18(35-17)15-6-7-16-21(28)30-13-31-33(15)16/h6-7,13-14,17-20H,8-12H2,1-5H3,(H,29,34)(H2,28,30,31)/t14-,17-,18+,19-,20+/m1/s1.
What are the key properties of tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate has a molecular weight of 538.60 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2R)-1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 149068218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).