N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide

C21H27F4N5O2 — CID 166500706

IUPACN-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide
SMILESN[C@H](c1cn2ncc([C@H](NC(=O)COCC(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H27F4N5O2/c22-16(23)10-32-11-18(31)29-20(13-1-2-13)14-7-17-28-15(9-30(17)27-8-14)19(26)12-3-5-21(24,25)6-4-12/h7-9,12-13,16,19-20H,1-6,10-11,26H2,(H,29,31)/t19-,20+/m0/s1
InChIKeyGMJPVOXYOPYIRF-VQTJNVASSA-N
MW457.47 g/mol
LogP3.40
Rot. Bonds9

About N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide

N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide (PubChem CID 166500706) has the molecular formula C21H27F4N5O2 and a molecular weight of 457.47 g/mol. Its IUPAC name is N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide
PubChem CID166500706
Molecular FormulaC21H27F4N5O2
Molecular Weight457.47 g/mol
Exact Mass457.21
IUPAC NameN-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide
SMILESN[C@H](c1cn2ncc([C@H](NC(=O)COCC(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H27F4N5O2/c22-16(23)10-32-11-18(31)29-20(13-1-2-13)14-7-17-28-15(9-30(17)27-8-14)19(26)12-3-5-21(24,25)6-4-12/h7-9,12-13,16,19-20H,1-6,10-11,26H2,(H,29,31)/t19-,20+/m0/s1
InChIKeyGMJPVOXYOPYIRF-VQTJNVASSA-N
XLogP3.40
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
CID 167245247
N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 166499965
N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-3-cyclopropyl-2,2-difluoropropanamide
CID 166500621
N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-3-cyclopropyl-2,2-difluoropropanamide
CID 167245460
N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 167245719
N-[(1S)-1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-4,4,4-trifluorobutanamide
CID 166499899
tert-butyl N-[(S)-[7-[(R)-amino(cyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500527
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
CID 167245093
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
CID 166500164
N-[1-[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxypropyl]-2-(3,3-difluorocyclobutyl)acetamide;hydrochloride
CID 170318552
4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 157030547
N-[(S)-[7-[(R)-cyclopropyl-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide
CID 166500565

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide?
The IUPAC name of N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide (CID 166500706) is N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide.
What is the SMILES notation for N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide?
The canonical SMILES for N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide is N[C@H](c1cn2ncc([C@H](NC(=O)COCC(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide?
The InChIKey is GMJPVOXYOPYIRF-VQTJNVASSA-N. The full InChI is InChI=1S/C21H27F4N5O2/c22-16(23)10-32-11-18(31)29-20(13-1-2-13)14-7-17-28-15(9-30(17)27-8-14)19(26)12-3-5-21(24,25)6-4-12/h7-9,12-13,16,19-20H,1-6,10-11,26H2,(H,29,31)/t19-,20+/m0/s1.
What are the key properties of N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide?
N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide has a molecular weight of 457.47 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide is sourced from PubChem (CID 166500706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).