(3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide

C22H20F3N5O4 — CID 170006245

IUPAC(3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)[C@H]3OC(C)(C)O[C@H]3[C@H]2C(=O)Nc2ccc3cccn3n2)n1
InChIInChI=1S/C22H20F3N5O4/c1-11-9-12(22(23,24)25)10-15(26-11)30-16(17-18(20(30)32)34-21(2,3)33-17)19(31)27-14-7-6-13-5-4-8-29(13)28-14/h4-10,16-18H,1-3H3,(H,27,28,31)/t16-,17-,18-/m0/s1
InChIKeyFRYGWILCDOXBFK-BZSNNMDCSA-N
MW475.43 g/mol
LogP2.93
Rot. Bonds3

About (3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide

(3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide (PubChem CID 170006245) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is (3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide.

Molecular Properties

Compound Name(3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
PubChem CID170006245
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name(3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)[C@H]3OC(C)(C)O[C@H]3[C@H]2C(=O)Nc2ccc3cccn3n2)n1
InChIInChI=1S/C22H20F3N5O4/c1-11-9-12(22(23,24)25)10-15(26-11)30-16(17-18(20(30)32)34-21(2,3)33-17)19(31)27-14-7-6-13-5-4-8-29(13)28-14/h4-10,16-18H,1-3H3,(H,27,28,31)/t16-,17-,18-/m0/s1
InChIKeyFRYGWILCDOXBFK-BZSNNMDCSA-N
XLogP2.93
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide?
The IUPAC name of (3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide (CID 170006245) is (3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide.
What is the SMILES notation for (3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide?
The canonical SMILES for (3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide is Cc1cc(C(F)(F)F)cc(N2C(=O)[C@H]3OC(C)(C)O[C@H]3[C@H]2C(=O)Nc2ccc3cccn3n2)n1.
What is the InChIKey of (3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide?
The InChIKey is FRYGWILCDOXBFK-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-11-9-12(22(23,24)25)10-15(26-11)30-16(17-18(20(30)32)34-21(2,3)33-17)19(31)27-14-7-6-13-5-4-8-29(13)28-14/h4-10,16-18H,1-3H3,(H,27,28,31)/t16-,17-,18-/m0/s1.
What are the key properties of (3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide?
(3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide has a molecular weight of 475.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-pyrrolo[1,2-b]pyridazin-2-yl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide is sourced from PubChem (CID 170006245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).