tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C29H35F5N6O3 — CID 157031665

IUPACtert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC3(C(F)(F)F)CC3)C3(C#N)CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H35F5N6O3/c1-25(2,3)43-24(42)39-22(17-4-6-28(30,31)7-5-17)19-15-40-20(37-19)12-18(14-36-40)23(26(16-35)8-9-26)38-21(41)13-27(10-11-27)29(32,33)34/h12,14-15,17,22-23H,4-11,13H2,1-3H3,(H,38,41)(H,39,42)/t22-,23-/m0/s1
InChIKeyVIKRSYSMLWGLOZ-GOTSBHOMSA-N
MW610.63 g/mol
LogP6.31
Rot. Bonds8

About tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 157031665) has the molecular formula C29H35F5N6O3 and a molecular weight of 610.63 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
PubChem CID157031665
Molecular FormulaC29H35F5N6O3
Molecular Weight610.63 g/mol
Exact Mass610.27
IUPAC Nametert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC3(C(F)(F)F)CC3)C3(C#N)CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H35F5N6O3/c1-25(2,3)43-24(42)39-22(17-4-6-28(30,31)7-5-17)19-15-40-20(37-19)12-18(14-36-40)23(26(16-35)8-9-26)38-21(41)13-27(10-11-27)29(32,33)34/h12,14-15,17,22-23H,4-11,13H2,1-3H3,(H,38,41)(H,39,42)/t22-,23-/m0/s1
InChIKeyVIKRSYSMLWGLOZ-GOTSBHOMSA-N
XLogP6.31
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 157031665) is tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC3(C(F)(F)F)CC3)C3(C#N)CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The InChIKey is VIKRSYSMLWGLOZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H35F5N6O3/c1-25(2,3)43-24(42)39-22(17-4-6-28(30,31)7-5-17)19-15-40-20(37-19)12-18(14-36-40)23(26(16-35)8-9-26)38-21(41)13-27(10-11-27)29(32,33)34/h12,14-15,17,22-23H,4-11,13H2,1-3H3,(H,38,41)(H,39,42)/t22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 610.63 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 157031665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).