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-difluoropiperidin-2-yl]ethyl]carbamate

C26H38F2N6O5 — CID 130418624

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-difluoropiperidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1CC(F)(F)CCN1C[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C26H38F2N6O5/c1-24(2,3)39-23(35)30-10-8-15-12-26(27,28)9-11-33(15)13-18-20-21(38-25(4,5)37-20)19(36-18)16-6-7-17-22(29)31-14-32-34(16)17/h6-7,14-15,18-21H,8-13H2,1-5H3,(H,30,35)(H2,29,31,32)/t15-,18-,19+,20-,21+/m1/s1
InChIKeyNWHXUDPQPYGHGI-GRARQNNCSA-N
MW552.62 g/mol
LogP3.29
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-difluoropiperidin-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-difluoropiperidin-2-yl]ethyl]carbamate (PubChem CID 130418624) has the molecular formula C26H38F2N6O5 and a molecular weight of 552.62 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-difluoropiperidin-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-difluoropiperidin-2-yl]ethyl]carbamate
PubChem CID130418624
Molecular FormulaC26H38F2N6O5
Molecular Weight552.62 g/mol
Exact Mass552.29
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-difluoropiperidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1CC(F)(F)CCN1C[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C26H38F2N6O5/c1-24(2,3)39-23(35)30-10-8-15-12-26(27,28)9-11-33(15)13-18-20-21(38-25(4,5)37-20)19(36-18)16-6-7-17-22(29)31-14-32-34(16)17/h6-7,14-15,18-21H,8-13H2,1-5H3,(H,30,35)(H2,29,31,32)/t15-,18-,19+,20-,21+/m1/s1
InChIKeyNWHXUDPQPYGHGI-GRARQNNCSA-N
XLogP3.29
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.29
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-difluoropiperidin-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-difluoropiperidin-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-difluoropiperidin-2-yl]ethyl]carbamate (CID 130418624) 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-difluoropiperidin-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-difluoropiperidin-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-difluoropiperidin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC[C@@H]1CC(F)(F)CCN1C[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-difluoropiperidin-2-yl]ethyl]carbamate?
The InChIKey is NWHXUDPQPYGHGI-GRARQNNCSA-N. The full InChI is InChI=1S/C26H38F2N6O5/c1-24(2,3)39-23(35)30-10-8-15-12-26(27,28)9-11-33(15)13-18-20-21(38-25(4,5)37-20)19(36-18)16-6-7-17-22(29)31-14-32-34(16)17/h6-7,14-15,18-21H,8-13H2,1-5H3,(H,30,35)(H2,29,31,32)/t15-,18-,19+,20-,21+/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-difluoropiperidin-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-difluoropiperidin-2-yl]ethyl]carbamate has a molecular weight of 552.62 g/mol, XLogP of 3.29, 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-difluoropiperidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 130418624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).