tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate

C37H48F2N6O6 — CID 155777793

IUPACtert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3(F)F)n2n1
InChIInChI=1S/C37H48F2N6O6/c1-8-9-24(2)50-34-41-33(44(21-25-10-14-27(48-6)15-11-25)22-26-12-16-28(49-7)17-13-26)32-40-20-30(45(32)42-34)31(46)29-18-19-43(23-37(29,38)39)35(47)51-36(3,4)5/h10-17,20,24,29,31,46H,8-9,18-19,21-23H2,1-7H3/t24-,29?,31?/m0/s1
InChIKeyYXIFPCOVLDWMDI-KKUDVBHYSA-N
MW710.82 g/mol
LogP6.84
Rot. Bonds13

About tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 155777793) has the molecular formula C37H48F2N6O6 and a molecular weight of 710.82 g/mol. Its IUPAC name is tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID155777793
Molecular FormulaC37H48F2N6O6
Molecular Weight710.82 g/mol
Exact Mass710.36
IUPAC Nametert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3(F)F)n2n1
InChIInChI=1S/C37H48F2N6O6/c1-8-9-24(2)50-34-41-33(44(21-25-10-14-27(48-6)15-11-25)22-26-12-16-28(49-7)17-13-26)32-40-20-30(45(32)42-34)31(46)29-18-19-43(23-37(29,38)39)35(47)51-36(3,4)5/h10-17,20,24,29,31,46H,8-9,18-19,21-23H2,1-7H3/t24-,29?,31?/m0/s1
InChIKeyYXIFPCOVLDWMDI-KKUDVBHYSA-N
XLogP6.84
TPSA123.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate with MolForge

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Related Compounds

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CID 76311351
4-[2-[3-[4-(Difluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]ethyl]morpholine
CID 76325853
[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 21956013
6-[3-(4-Methylpiperazin-1-yl)propoxy]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 24850419
tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate
CID 25122993
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CID 57650797
3-(3-Fluoro-4-methoxyphenyl)-6-[(1-methylpiperidin-3-yl)methoxy]imidazo[1,2-b]pyridazine
CID 57650865
6-(1-Methylpiperidin-3-yl)oxy-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 57650868
6-(3-Piperidin-1-ylpropoxy)-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 57650949
4-[3-[4-(Trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxycyclohexan-1-ol
CID 57650953
6-(1-Benzylpiperidin-4-yl)oxy-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 57651092

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate (CID 155777793) is tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate is CCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3(F)F)n2n1.
What is the InChIKey of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is YXIFPCOVLDWMDI-KKUDVBHYSA-N. The full InChI is InChI=1S/C37H48F2N6O6/c1-8-9-24(2)50-34-41-33(44(21-25-10-14-27(48-6)15-11-25)22-26-12-16-28(49-7)17-13-26)32-40-20-30(45(32)42-34)31(46)29-18-19-43(23-37(29,38)39)35(47)51-36(3,4)5/h10-17,20,24,29,31,46H,8-9,18-19,21-23H2,1-7H3/t24-,29?,31?/m0/s1.
What are the key properties of tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 710.82 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 155777793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).