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

C29H33F2N7O3 — CID 90252625

IUPACmethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC(C)C)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C29H33F2N7O3/c1-15(2)41-19-11-21(30)26(22(31)12-19)24-6-5-18-13-34-28(38(18)37-24)35-25-14-33-8-7-20(25)17-9-16(3)27(23(32)10-17)36-29(39)40-4/h5-8,11-17,23,27H,9-10,32H2,1-4H3,(H,34,35)(H,36,39)/t16-,17+,23+,27-/m0/s1
InChIKeyFGYHFNPTHFJNCE-SQMLSJJLSA-N
MW565.63 g/mol
LogP5.17
Rot. Bonds7

About methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 90252625) 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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
PubChem CID90252625
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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC(C)C)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C29H33F2N7O3/c1-15(2)41-19-11-21(30)26(22(31)12-19)24-6-5-18-13-34-28(38(18)37-24)35-25-14-33-8-7-20(25)17-9-16(3)27(23(32)10-17)36-29(39)40-4/h5-8,11-17,23,27H,9-10,32H2,1-4H3,(H,34,35)(H,36,39)/t16-,17+,23+,27-/m0/s1
InChIKeyFGYHFNPTHFJNCE-SQMLSJJLSA-N
XLogP5.17
TPSA128.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 90252625) is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC(C)C)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The InChIKey is FGYHFNPTHFJNCE-SQMLSJJLSA-N. The full InChI is InChI=1S/C29H33F2N7O3/c1-15(2)41-19-11-21(30)26(22(31)12-19)24-6-5-18-13-34-28(38(18)37-24)35-25-14-33-8-7-20(25)17-9-16(3)27(23(32)10-17)36-29(39)40-4/h5-8,11-17,23,27H,9-10,32H2,1-4H3,(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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 565.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 90252625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).