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

C29H33F2N7O4 — CID 90252624

IUPACmethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCOCCOc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@@H](NC(=O)OC)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C29H33F2N7O4/c1-16-10-17(11-23(32)27(16)36-29(39)41-3)20-6-7-33-15-25(20)35-28-34-14-18-4-5-24(37-38(18)28)26-21(30)12-19(13-22(26)31)42-9-8-40-2/h4-7,12-17,23,27H,8-11,32H2,1-3H3,(H,34,35)(H,36,39)/t16-,17+,23+,27-/m0/s1
InChIKeyYYNRSCDOQXFDAB-SQMLSJJLSA-N
MW581.62 g/mol
LogP4.40
Rot. Bonds9

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

methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 90252624) has the molecular formula C29H33F2N7O4 and a molecular weight of 581.62 g/mol. Its IUPAC name is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
PubChem CID90252624
Molecular FormulaC29H33F2N7O4
Molecular Weight581.62 g/mol
Exact Mass581.26
IUPAC Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCOCCOc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@@H](NC(=O)OC)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C29H33F2N7O4/c1-16-10-17(11-23(32)27(16)36-29(39)41-3)20-6-7-33-15-25(20)35-28-34-14-18-4-5-24(37-38(18)28)26-21(30)12-19(13-22(26)31)42-9-8-40-2/h4-7,12-17,23,27H,8-11,32H2,1-3H3,(H,34,35)(H,36,39)/t16-,17+,23+,27-/m0/s1
InChIKeyYYNRSCDOQXFDAB-SQMLSJJLSA-N
XLogP4.40
TPSA137.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate 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-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 90252624) is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is COCCOc1cc(F)c(-c2ccc3cnc(Nc4cnccc4[C@H]4C[C@@H](N)[C@@H](NC(=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-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The InChIKey is YYNRSCDOQXFDAB-SQMLSJJLSA-N. The full InChI is InChI=1S/C29H33F2N7O4/c1-16-10-17(11-23(32)27(16)36-29(39)41-3)20-6-7-33-15-25(20)35-28-34-14-18-4-5-24(37-38(18)28)26-21(30)12-19(13-22(26)31)42-9-8-40-2/h4-7,12-17,23,27H,8-11,32H2,1-3H3,(H,34,35)(H,36,39)/t16-,17+,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-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 581.62 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 90252624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).