tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate

C27H35ClF5N5O3 — CID 167245885

IUPACtert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(C)(C)C(F)(F)F)c1cn2nc(Cl)c(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1
InChIInChI=1S/C27H35ClF5N5O3/c1-24(2,3)41-23(40)35-17(12-25(4,5)27(31,32)33)18-13-38-19(34-18)9-16(22(28)37-38)21(15-6-7-15)36-20(39)8-14-10-26(29,30)11-14/h9,13-15,17,21H,6-8,10-12H2,1-5H3,(H,35,40)(H,36,39)/t17-,21?/m0/s1
InChIKeyFHWKPYXNNFCMAB-PBVYKCSPSA-N
MW608.05 g/mol
LogP6.93
Rot. Bonds9

About tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate

tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate (PubChem CID 167245885) has the molecular formula C27H35ClF5N5O3 and a molecular weight of 608.05 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate
PubChem CID167245885
Molecular FormulaC27H35ClF5N5O3
Molecular Weight608.05 g/mol
Exact Mass607.23
IUPAC Nametert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(C)(C)C(F)(F)F)c1cn2nc(Cl)c(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1
InChIInChI=1S/C27H35ClF5N5O3/c1-24(2,3)41-23(40)35-17(12-25(4,5)27(31,32)33)18-13-38-19(34-18)9-16(22(28)37-38)21(15-6-7-15)36-20(39)8-14-10-26(29,30)11-14/h9,13-15,17,21H,6-8,10-12H2,1-5H3,(H,35,40)(H,36,39)/t17-,21?/m0/s1
InChIKeyFHWKPYXNNFCMAB-PBVYKCSPSA-N
XLogP6.93
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.05
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate
CID 166500427
tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate
CID 167246241
tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500682
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
N-[[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-(oxan-4-yl)methyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 167245905
N-[(R)-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]imidazo[1,2-b]pyridazin-7-yl]-(oxan-4-yl)methyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 166500316
tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 167526201
N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-hydroxypropan-2-yl)-1,2,5-oxadiazole-3-carboxamide
CID 166500667
1-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166500373
(2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166825393
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate
CID 167245846
tert-butyl N-[(S)-[7-[(R)-amino(cyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500527

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate (CID 167245885) is tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(C)(C)C(F)(F)F)c1cn2nc(Cl)c(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1.
What is the InChIKey of tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate?
The InChIKey is FHWKPYXNNFCMAB-PBVYKCSPSA-N. The full InChI is InChI=1S/C27H35ClF5N5O3/c1-24(2,3)41-23(40)35-17(12-25(4,5)27(31,32)33)18-13-38-19(34-18)9-16(22(28)37-38)21(15-6-7-15)36-20(39)8-14-10-26(29,30)11-14/h9,13-15,17,21H,6-8,10-12H2,1-5H3,(H,35,40)(H,36,39)/t17-,21?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate?
tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate has a molecular weight of 608.05 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[6-chloro-7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate is sourced from PubChem (CID 167245885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).