methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate

C32H37F2N7O4 — CID 159588737

IUPACmethyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C32H37F2N7O4/c1-19-17-40(18-26(35)31(19)39(2)32(42)43-3)28-6-9-36-15-20(28)12-29-37-16-21-4-5-27(38-41(21)29)30-24(33)13-23(14-25(30)34)45-22-7-10-44-11-8-22/h4-6,9,13-16,19,22,26,31H,7-8,10-12,17-18,35H2,1-3H3/t19-,26+,31-/m0/s1
InChIKeyMJYRIEXJEYQQFC-OAKWKCRVSA-N
MW621.69 g/mol
LogP4.07
Rot. Bonds7

About methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 159588737) has the molecular formula C32H37F2N7O4 and a molecular weight of 621.69 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID159588737
Molecular FormulaC32H37F2N7O4
Molecular Weight621.69 g/mol
Exact Mass621.29
IUPAC Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C32H37F2N7O4/c1-19-17-40(18-26(35)31(19)39(2)32(42)43-3)28-6-9-36-15-20(28)12-29-37-16-21-4-5-27(38-41(21)29)30-24(33)13-23(14-25(30)34)45-22-7-10-44-11-8-22/h4-6,9,13-16,19,22,26,31H,7-8,10-12,17-18,35H2,1-3H3/t19-,26+,31-/m0/s1
InChIKeyMJYRIEXJEYQQFC-OAKWKCRVSA-N
XLogP4.07
TPSA120.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57390673
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-13,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
CID 168281665
N-butyl-4-[7-(2-fluoroethoxy)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10159318
methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
CID 73389226
1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203369
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
CID 163215590
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 163215596
1-[2-[4-(6-Ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 90371632
1-[2-[4-(6-Methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 90371698
(E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one
CID 91801030
US9670208, Example 403 4-(3-(3-fluoro-4-methoxybenzyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-(tetrahydro-2H-pyran-4-yl)pyrimidin-2-amine
CID 118216488
US11420968, Example F42
CID 156069920

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 159588737) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is COC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is MJYRIEXJEYQQFC-OAKWKCRVSA-N. The full InChI is InChI=1S/C32H37F2N7O4/c1-19-17-40(18-26(35)31(19)39(2)32(42)43-3)28-6-9-36-15-20(28)12-29-37-16-21-4-5-27(38-41(21)29)30-24(33)13-23(14-25(30)34)45-22-7-10-44-11-8-22/h4-6,9,13-16,19,22,26,31H,7-8,10-12,17-18,35H2,1-3H3/t19-,26+,31-/m0/s1.
What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 621.69 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 159588737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).