(1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C30H39FN6O4 — CID 154983337

IUPAC(1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCOc1cc(-c2cn[nH]c2)c(F)cc1-c1ccc(N(C)[C@H]2C[C@]3(C)CC[C@](C)(C2C(C)(C)C)N3C(=O)O)nn1
InChIInChI=1S/C30H39FN6O4/c1-28(2,3)26-23(14-29(4)10-11-30(26,5)37(29)27(38)39)36(6)25-9-8-22(34-35-25)20-12-21(31)19(18-15-32-33-16-18)13-24(20)41-17-40-7/h8-9,12-13,15-16,23,26H,10-11,14,17H2,1-7H3,(H,32,33)(H,38,39)/t23-,26?,29-,30+/m0/s1
InChIKeyFLVSEZBIUPOHLZ-FXWTYUGZSA-N
MW566.68 g/mol
LogP5.82
Rot. Bonds7

About (1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 154983337) has the molecular formula C30H39FN6O4 and a molecular weight of 566.68 g/mol. Its IUPAC name is (1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID154983337
Molecular FormulaC30H39FN6O4
Molecular Weight566.68 g/mol
Exact Mass566.30
IUPAC Name(1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCOc1cc(-c2cn[nH]c2)c(F)cc1-c1ccc(N(C)[C@H]2C[C@]3(C)CC[C@](C)(C2C(C)(C)C)N3C(=O)O)nn1
InChIInChI=1S/C30H39FN6O4/c1-28(2,3)26-23(14-29(4)10-11-30(26,5)37(29)27(38)39)36(6)25-9-8-22(34-35-25)20-12-21(31)19(18-15-32-33-16-18)13-24(20)41-17-40-7/h8-9,12-13,15-16,23,26H,10-11,14,17H2,1-7H3,(H,32,33)(H,38,39)/t23-,26?,29-,30+/m0/s1
InChIKeyFLVSEZBIUPOHLZ-FXWTYUGZSA-N
XLogP5.82
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 154983337) is (1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COCOc1cc(-c2cn[nH]c2)c(F)cc1-c1ccc(N(C)[C@H]2C[C@]3(C)CC[C@](C)(C2C(C)(C)C)N3C(=O)O)nn1.
What is the InChIKey of (1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is FLVSEZBIUPOHLZ-FXWTYUGZSA-N. The full InChI is InChI=1S/C30H39FN6O4/c1-28(2,3)26-23(14-29(4)10-11-30(26,5)37(29)27(38)39)36(6)25-9-8-22(34-35-25)20-12-21(31)19(18-15-32-33-16-18)13-24(20)41-17-40-7/h8-9,12-13,15-16,23,26H,10-11,14,17H2,1-7H3,(H,32,33)(H,38,39)/t23-,26?,29-,30+/m0/s1.
What are the key properties of (1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 566.68 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 154983337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).