benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

C29H30F5N5O3 — CID 175965597

IUPACbenzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESO=C(N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CC2(C1)CC(F)(F)C2)OCc1ccccc1
InChIInChI=1S/C29H30F5N5O3/c30-28(31)15-27(16-28)10-19(11-27)24(37-26(41)42-14-17-4-2-1-3-5-17)22-13-39-23(36-22)7-6-21(38-39)9-18-8-20(29(32,33)34)12-35-25(18)40/h1-7,13,18-20,24H,8-12,14-16H2,(H,35,40)(H,37,41)/t18?,20-,24+/m1/s1
InChIKeyBXMRWYFMOIEOKT-BTNBVRMJSA-N
MW591.58 g/mol
LogP5.38
Rot. Bonds7

About benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (PubChem CID 175965597) has the molecular formula C29H30F5N5O3 and a molecular weight of 591.58 g/mol. Its IUPAC name is benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
PubChem CID175965597
Molecular FormulaC29H30F5N5O3
Molecular Weight591.58 g/mol
Exact Mass591.23
IUPAC Namebenzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESO=C(N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CC2(C1)CC(F)(F)C2)OCc1ccccc1
InChIInChI=1S/C29H30F5N5O3/c30-28(31)15-27(16-28)10-19(11-27)24(37-26(41)42-14-17-4-2-1-3-5-17)22-13-39-23(36-22)7-6-21(38-39)9-18-8-20(29(32,33)34)12-35-25(18)40/h1-7,13,18-20,24H,8-12,14-16H2,(H,35,40)(H,37,41)/t18?,20-,24+/m1/s1
InChIKeyBXMRWYFMOIEOKT-BTNBVRMJSA-N
XLogP5.38
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate with MolForge

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Related Compounds

benzyl N-[[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-spiro[3.3]heptan-2-ylmethyl]carbamate
CID 170598667
benzyl N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 170598724
benzyl N-[(1S)-2,2-dicyclopropyl-1-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]carbamate
CID 170598553
methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
CID 170339655
N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide
CID 170339906
3-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 170340293
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide
CID 170339848
5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide
CID 170340057
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
CID 170340522
(5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
CID 170339692
benzyl N-[(R)-[2-[[(3R,5S)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b][1,2,4]triazin-6-yl]-spiro[2.5]octan-6-ylmethyl]carbamate
CID 178159640
3-cyclopropyl-N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 170339892

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (CID 175965597) is benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is O=C(N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CC2(C1)CC(F)(F)C2)OCc1ccccc1.
What is the InChIKey of benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The InChIKey is BXMRWYFMOIEOKT-BTNBVRMJSA-N. The full InChI is InChI=1S/C29H30F5N5O3/c30-28(31)15-27(16-28)10-19(11-27)24(37-26(41)42-14-17-4-2-1-3-5-17)22-13-39-23(36-22)7-6-21(38-39)9-18-8-20(29(32,33)34)12-35-25(18)40/h1-7,13,18-20,24H,8-12,14-16H2,(H,35,40)(H,37,41)/t18?,20-,24+/m1/s1.
What are the key properties of benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate has a molecular weight of 591.58 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is sourced from PubChem (CID 175965597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).