tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C29H36F4N6O3 — CID 166500264

IUPACtert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-(3,3-difluorocyclobutyl)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)CC3CC(F)(F)C3)C3(C#N)CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H36F4N6O3/c1-26(2,3)42-25(41)38-23(18-4-6-28(30,31)7-5-18)20-15-39-21(36-20)11-19(14-35-39)24(27(16-34)8-9-27)37-22(40)10-17-12-29(32,33)13-17/h11,14-15,17-18,23-24H,4-10,12-13H2,1-3H3,(H,37,40)(H,38,41)/t23-,24-/m0/s1
InChIKeySLRSZQRJJXZXCL-ZEQRLZLVSA-N
MW592.64 g/mol
LogP6.02
Rot. Bonds8

About tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166500264) has the molecular formula C29H36F4N6O3 and a molecular weight of 592.64 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
PubChem CID166500264
Molecular FormulaC29H36F4N6O3
Molecular Weight592.64 g/mol
Exact Mass592.28
IUPAC Nametert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-(3,3-difluorocyclobutyl)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)CC3CC(F)(F)C3)C3(C#N)CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H36F4N6O3/c1-26(2,3)42-25(41)38-23(18-4-6-28(30,31)7-5-18)20-15-39-21(36-20)11-19(14-35-39)24(27(16-34)8-9-27)37-22(40)10-17-12-29(32,33)13-17/h11,14-15,17-18,23-24H,4-10,12-13H2,1-3H3,(H,37,40)(H,38,41)/t23-,24-/m0/s1
InChIKeySLRSZQRJJXZXCL-ZEQRLZLVSA-N
XLogP6.02
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 56.02
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-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166500264) is tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)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)CC3CC(F)(F)C3)C3(C#N)CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The InChIKey is SLRSZQRJJXZXCL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H36F4N6O3/c1-26(2,3)42-25(41)38-23(18-4-6-28(30,31)7-5-18)20-15-39-21(36-20)11-19(14-35-39)24(27(16-34)8-9-27)37-22(40)10-17-12-29(32,33)13-17/h11,14-15,17-18,23-24H,4-10,12-13H2,1-3H3,(H,37,40)(H,38,41)/t23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 592.64 g/mol, XLogP of 6.02, 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-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166500264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).