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

C29H33F2N7O3 — CID 90252125

IUPACmethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate
SMILESCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@@H](N(C)C(=O)OC)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C29H33F2N7O3/c1-16-9-18(12-23(32)27(16)37(2)29(39)41-4)20-7-8-33-14-25(20)35-28-34-13-19-5-6-24(36-38(19)28)26-21(30)10-17(15-40-3)11-22(26)31/h5-8,10-11,13-14,16,18,23,27H,9,12,15,32H2,1-4H3,(H,34,35)/t16-,18+,23+,27-/m0/s1
InChIKeyWNDMQMGZCPUQHR-HHTOWWSXSA-N
MW565.63 g/mol
LogP4.87
Rot. Bonds7

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

methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate (PubChem CID 90252125) has the molecular formula C29H33F2N7O3 and a molecular weight of 565.63 g/mol. Its IUPAC name is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate
PubChem CID90252125
Molecular FormulaC29H33F2N7O3
Molecular Weight565.63 g/mol
Exact Mass565.26
IUPAC Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate
SMILESCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@@H](N(C)C(=O)OC)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C29H33F2N7O3/c1-16-9-18(12-23(32)27(16)37(2)29(39)41-4)20-7-8-33-14-25(20)35-28-34-13-19-5-6-24(36-38(19)28)26-21(30)10-17(15-40-3)11-22(26)31/h5-8,10-11,13-14,16,18,23,27H,9,12,15,32H2,1-4H3,(H,34,35)/t16-,18+,23+,27-/m0/s1
InChIKeyWNDMQMGZCPUQHR-HHTOWWSXSA-N
XLogP4.87
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate?
The IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate (CID 90252125) is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate is COCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@@H](N(C)C(=O)OC)[C@@H](C)C4)n3n2)c(F)c1.
What is the InChIKey of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate?
The InChIKey is WNDMQMGZCPUQHR-HHTOWWSXSA-N. The full InChI is InChI=1S/C29H33F2N7O3/c1-16-9-18(12-23(32)27(16)37(2)29(39)41-4)20-7-8-33-14-25(20)35-28-34-13-19-5-6-24(36-38(19)28)26-21(30)10-17(15-40-3)11-22(26)31/h5-8,10-11,13-14,16,18,23,27H,9,12,15,32H2,1-4H3,(H,34,35)/t16-,18+,23+,27-/m0/s1.
What are the key properties of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate?
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate has a molecular weight of 565.63 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 90252125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).