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]carbamate

C31H35F2N7O4 — CID 159275175

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]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H35F2N7O4/c1-18-16-39(17-25(34)30(18)37-31(41)42-2)27-5-8-35-14-19(27)11-28-36-15-20-3-4-26(38-40(20)28)29-23(32)12-22(13-24(29)33)44-21-6-9-43-10-7-21/h3-5,8,12-15,18,21,25,30H,6-7,9-11,16-17,34H2,1-2H3,(H,37,41)/t18-,25+,30-/m0/s1
InChIKeyKYFHEQRYQVNDCC-JXSGYFDNSA-N
MW607.66 g/mol
LogP3.73
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]carbamate

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]carbamate (PubChem CID 159275175) has the molecular formula C31H35F2N7O4 and a molecular weight of 607.66 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]carbamate.

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]carbamate
PubChem CID159275175
Molecular FormulaC31H35F2N7O4
Molecular Weight607.66 g/mol
Exact Mass607.27
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]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H35F2N7O4/c1-18-16-39(17-25(34)30(18)37-31(41)42-2)27-5-8-35-14-19(27)11-28-36-15-20-3-4-26(38-40(20)28)29-23(32)12-22(13-24(29)33)44-21-6-9-43-10-7-21/h3-5,8,12-15,18,21,25,30H,6-7,9-11,16-17,34H2,1-2H3,(H,37,41)/t18-,25+,30-/m0/s1
InChIKeyKYFHEQRYQVNDCC-JXSGYFDNSA-N
XLogP3.73
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 53.73
H-Bond Donors ≤ 52
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]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-isobutoxyphenyl)pyrazolo[1,5-c]pyrimidin-7-amine
CID 10128427
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
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-[4-(cyclopropylmethoxy)phenyl]pyrazolo[1,5-a]pyridin-7-amine
CID 10279099
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]pyrazolo[1,5-a]pyridin-5-amine
CID 10279213
3-[3-Fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 129073113
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-[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

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]carbamate?
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]carbamate (CID 159275175) 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]carbamate.
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]carbamate?
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]carbamate is COC(=O)N[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]carbamate?
The InChIKey is KYFHEQRYQVNDCC-JXSGYFDNSA-N. The full InChI is InChI=1S/C31H35F2N7O4/c1-18-16-39(17-25(34)30(18)37-31(41)42-2)27-5-8-35-14-19(27)11-28-36-15-20-3-4-26(38-40(20)28)29-23(32)12-22(13-24(29)33)44-21-6-9-43-10-7-21/h3-5,8,12-15,18,21,25,30H,6-7,9-11,16-17,34H2,1-2H3,(H,37,41)/t18-,25+,30-/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]carbamate?
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]carbamate has a molecular weight of 607.66 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 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]carbamate is sourced from PubChem (CID 159275175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).