5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one

C24H20F2N6O — CID 163385188

IUPAC5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
SMILESCn1cc2cc(-n3nc4ccn(CC5CC5)c4c(-c4ccc(C(F)F)nc4)c3=O)ccc2n1
InChIInChI=1S/C24H20F2N6O/c1-30-13-16-10-17(5-7-18(16)28-30)32-24(33)21(15-4-6-20(23(25)26)27-11-15)22-19(29-32)8-9-31(22)12-14-2-3-14/h4-11,13-14,23H,2-3,12H2,1H3
InChIKeyWULBVRXHXZZZON-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.48
Rot. Bonds5

About 5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one

5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one (PubChem CID 163385188) has the molecular formula C24H20F2N6O and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
PubChem CID163385188
Molecular FormulaC24H20F2N6O
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
SMILESCn1cc2cc(-n3nc4ccn(CC5CC5)c4c(-c4ccc(C(F)F)nc4)c3=O)ccc2n1
InChIInChI=1S/C24H20F2N6O/c1-30-13-16-10-17(5-7-18(16)28-30)32-24(33)21(15-4-6-20(23(25)26)27-11-15)22-19(29-32)8-9-31(22)12-14-2-3-14/h4-11,13-14,23H,2-3,12H2,1H3
InChIKeyWULBVRXHXZZZON-UHFFFAOYSA-N
XLogP4.48
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
The IUPAC name of 5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one (CID 163385188) is 5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one.
What is the SMILES notation for 5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
The canonical SMILES for 5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one is Cn1cc2cc(-n3nc4ccn(CC5CC5)c4c(-c4ccc(C(F)F)nc4)c3=O)ccc2n1.
What is the InChIKey of 5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
The InChIKey is WULBVRXHXZZZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O/c1-30-13-16-10-17(5-7-18(16)28-30)32-24(33)21(15-4-6-20(23(25)26)27-11-15)22-19(29-32)8-9-31(22)12-14-2-3-14/h4-11,13-14,23H,2-3,12H2,1H3.
What are the key properties of 5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one has a molecular weight of 446.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-4-[6-(difluoromethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one is sourced from PubChem (CID 163385188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).