ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate

C30H33ClF4N4O4 — CID 170550928

IUPACethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2cc3nc([C@@H](NC(=O)OCc4ccccc4)C4CCC(F)(F)CC4)cn3nc2Cl)CCC(F)(F)CC1
InChIInChI=1S/C30H33ClF4N4O4/c1-2-42-26(40)28(12-14-30(34,35)15-13-28)21-16-23-36-22(17-39(23)38-25(21)31)24(20-8-10-29(32,33)11-9-20)37-27(41)43-18-19-6-4-3-5-7-19/h3-7,16-17,20,24H,2,8-15,18H2,1H3,(H,37,41)/t24-/m0/s1
InChIKeyCYVWIMKHZDBWNN-DEOSSOPVSA-N
MW625.06 g/mol
LogP7.19
Rot. Bonds8

About ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate

ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate (PubChem CID 170550928) has the molecular formula C30H33ClF4N4O4 and a molecular weight of 625.06 g/mol. Its IUPAC name is ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
PubChem CID170550928
Molecular FormulaC30H33ClF4N4O4
Molecular Weight625.06 g/mol
Exact Mass624.21
IUPAC Nameethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2cc3nc([C@@H](NC(=O)OCc4ccccc4)C4CCC(F)(F)CC4)cn3nc2Cl)CCC(F)(F)CC1
InChIInChI=1S/C30H33ClF4N4O4/c1-2-42-26(40)28(12-14-30(34,35)15-13-28)21-16-23-36-22(17-39(23)38-25(21)31)24(20-8-10-29(32,33)11-9-20)37-27(41)43-18-19-6-4-3-5-7-19/h3-7,16-17,20,24H,2,8-15,18H2,1H3,(H,37,41)/t24-/m0/s1
InChIKeyCYVWIMKHZDBWNN-DEOSSOPVSA-N
XLogP7.19
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.06
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate with MolForge

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Related Compounds

benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 170550904
(5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid
CID 170340428
benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 174237066
methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
CID 170340167
N-[(7-chloro-6-methylimidazo[1,2-b]pyridazin-2-yl)-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 170598447
benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 170550912
ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate
CID 163289600
tert-butyl 2-[6-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b][1,2,4]triazin-3-yl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate
CID 166454831
[(S)-(4,4-difluorocyclohexyl)-[7-(dimethylamino)-6-(hydroxymethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamic acid
CID 170340155
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
CID 170339655
ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate
CID 169092736

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate (CID 170550928) is ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate is CCOC(=O)C1(c2cc3nc([C@@H](NC(=O)OCc4ccccc4)C4CCC(F)(F)CC4)cn3nc2Cl)CCC(F)(F)CC1.
What is the InChIKey of ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is CYVWIMKHZDBWNN-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33ClF4N4O4/c1-2-42-26(40)28(12-14-30(34,35)15-13-28)21-16-23-36-22(17-39(23)38-25(21)31)24(20-8-10-29(32,33)11-9-20)37-27(41)43-18-19-6-4-3-5-7-19/h3-7,16-17,20,24H,2,8-15,18H2,1H3,(H,37,41)/t24-/m0/s1.
What are the key properties of ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate?
ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 625.06 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 170550928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).