tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

C39H46FN9O5 — CID 175601289

IUPACtert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(OC[C@@H](F)CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C39H46FN9O5/c1-24-16-27(6-7-28(24)19-41-38(52)54-39(2,3)4)35-33-18-30(21-49(33)43-23-42-35)53-22-29(40)20-47-13-10-25(11-14-47)26-8-9-31-32(17-26)46(5)45-36(31)48-15-12-34(50)44-37(48)51/h6-9,16-18,21,23,25,29H,10-15,19-20,22H2,1-5H3,(H,41,52)(H,44,50,51)/t29-/m0/s1
InChIKeyBEDIEFUDNVZCMA-LJAQVGFWSA-N
MW739.85 g/mol
LogP5.66
Rot. Bonds10

About tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 175601289) has the molecular formula C39H46FN9O5 and a molecular weight of 739.85 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID175601289
Molecular FormulaC39H46FN9O5
Molecular Weight739.85 g/mol
Exact Mass739.36
IUPAC Nametert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(OC[C@@H](F)CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C39H46FN9O5/c1-24-16-27(6-7-28(24)19-41-38(52)54-39(2,3)4)35-33-18-30(21-49(33)43-23-42-35)53-22-29(40)20-47-13-10-25(11-14-47)26-8-9-31-32(17-26)46(5)45-36(31)48-15-12-34(50)44-37(48)51/h6-9,16-18,21,23,25,29H,10-15,19-20,22H2,1-5H3,(H,41,52)(H,44,50,51)/t29-/m0/s1
InChIKeyBEDIEFUDNVZCMA-LJAQVGFWSA-N
XLogP5.66
TPSA148.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.85
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (CID 175601289) is tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ncnn3cc(OC[C@@H](F)CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is BEDIEFUDNVZCMA-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H46FN9O5/c1-24-16-27(6-7-28(24)19-41-38(52)54-39(2,3)4)35-33-18-30(21-49(33)43-23-42-35)53-22-29(40)20-47-13-10-25(11-14-47)26-8-9-31-32(17-26)46(5)45-36(31)48-15-12-34(50)44-37(48)51/h6-9,16-18,21,23,25,29H,10-15,19-20,22H2,1-5H3,(H,41,52)(H,44,50,51)/t29-/m0/s1.
What are the key properties of tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 739.85 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 175601289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).