1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

C30H28F5N5OS — CID 154986005

IUPAC1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC=C1C(C(=O)Nc2ccc(C(F)(F)F)nc2-c2ccc(SC)nc2)=C(C)C2(C)CCCN2N1Cc1cccc(F)c1F
InChIInChI=1S/C30H28F5N5OS/c1-17-25(18(2)39(40-14-6-13-29(17,40)3)16-20-7-5-8-21(31)26(20)32)28(41)37-22-10-11-23(30(33,34)35)38-27(22)19-9-12-24(42-4)36-15-19/h5,7-12,15H,2,6,13-14,16H2,1,3-4H3,(H,37,41)
InChIKeyJIVSUOXAWNNMGL-UHFFFAOYSA-N
MW601.65 g/mol
LogP7.22
Rot. Bonds6

About 1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 154986005) has the molecular formula C30H28F5N5OS and a molecular weight of 601.65 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID154986005
Molecular FormulaC30H28F5N5OS
Molecular Weight601.65 g/mol
Exact Mass601.19
IUPAC Name1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC=C1C(C(=O)Nc2ccc(C(F)(F)F)nc2-c2ccc(SC)nc2)=C(C)C2(C)CCCN2N1Cc1cccc(F)c1F
InChIInChI=1S/C30H28F5N5OS/c1-17-25(18(2)39(40-14-6-13-29(17,40)3)16-20-7-5-8-21(31)26(20)32)28(41)37-22-10-11-23(30(33,34)35)38-27(22)19-9-12-24(42-4)36-15-19/h5,7-12,15H,2,6,13-14,16H2,1,3-4H3,(H,37,41)
InChIKeyJIVSUOXAWNNMGL-UHFFFAOYSA-N
XLogP7.22
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 154986005) is 1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is C=C1C(C(=O)Nc2ccc(C(F)(F)F)nc2-c2ccc(SC)nc2)=C(C)C2(C)CCCN2N1Cc1cccc(F)c1F.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is JIVSUOXAWNNMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N5OS/c1-17-25(18(2)39(40-14-6-13-29(17,40)3)16-20-7-5-8-21(31)26(20)32)28(41)37-22-10-11-23(30(33,34)35)38-27(22)19-9-12-24(42-4)36-15-19/h5,7-12,15H,2,6,13-14,16H2,1,3-4H3,(H,37,41).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-4,4a-dimethyl-2-methylidene-N-[2-(6-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 154986005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).