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

C29H32F3N5O3 — CID 170598667

IUPACbenzyl 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
SMILESO=C(NC(c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CC2(CCC2)C1)OCc1ccccc1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)21-11-19(26(38)33-15-21)12-22-7-8-24-34-23(16-37(24)36-22)25(20-13-28(14-20)9-4-10-28)35-27(39)40-17-18-5-2-1-3-6-18/h1-3,5-8,16,19-21,25H,4,9-15,17H2,(H,33,38)(H,35,39)/t19?,21-,25?/m1/s1
InChIKeyZJPAVDCDTMQRTM-FMQWRWPZSA-N
MW555.60 g/mol
LogP5.13
Rot. Bonds7

About 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

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 (PubChem CID 170598667) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID170598667
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Namebenzyl 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
SMILESO=C(NC(c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CC2(CCC2)C1)OCc1ccccc1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)21-11-19(26(38)33-15-21)12-22-7-8-24-34-23(16-37(24)36-22)25(20-13-28(14-20)9-4-10-28)35-27(39)40-17-18-5-2-1-3-6-18/h1-3,5-8,16,19-21,25H,4,9-15,17H2,(H,33,38)(H,35,39)/t19?,21-,25?/m1/s1
InChIKeyZJPAVDCDTMQRTM-FMQWRWPZSA-N
XLogP5.13
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC(c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CC2(CCC2)C1)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZJPAVDCDTMQRTM-FMQWRWPZSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c30-29(31,32)21-11-19(26(38)33-15-21)12-22-7-8-24-34-23(16-37(24)36-22)25(20-13-28(14-20)9-4-10-28)35-27(39)40-17-18-5-2-1-3-6-18/h1-3,5-8,16,19-21,25H,4,9-15,17H2,(H,33,38)(H,35,39)/t19?,21-,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 555.60 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170598667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).