4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one

C18H13ClF2IN5O — CID 163385416

IUPAC4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
SMILESCn1cc2cc(-n3nc4c(I)cn(CC5CC5(F)F)c4c(Cl)c3=O)ccc2n1
InChIInChI=1S/C18H13ClF2IN5O/c1-25-6-9-4-11(2-3-13(9)23-25)27-17(28)14(19)16-15(24-27)12(22)8-26(16)7-10-5-18(10,20)21/h2-4,6,8,10H,5,7H2,1H3
InChIKeyRSFCCAMDFNGWIJ-UHFFFAOYSA-N
MW515.69 g/mol
LogP3.99
Rot. Bonds3

About 4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one

4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one (PubChem CID 163385416) has the molecular formula C18H13ClF2IN5O and a molecular weight of 515.69 g/mol. Its IUPAC name is 4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
PubChem CID163385416
Molecular FormulaC18H13ClF2IN5O
Molecular Weight515.69 g/mol
Exact Mass514.98
IUPAC Name4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
SMILESCn1cc2cc(-n3nc4c(I)cn(CC5CC5(F)F)c4c(Cl)c3=O)ccc2n1
InChIInChI=1S/C18H13ClF2IN5O/c1-25-6-9-4-11(2-3-13(9)23-25)27-17(28)14(19)16-15(24-27)12(22)8-26(16)7-10-5-18(10,20)21/h2-4,6,8,10H,5,7H2,1H3
InChIKeyRSFCCAMDFNGWIJ-UHFFFAOYSA-N
XLogP3.99
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile
CID 164783456
5-(cyclopropylmethyl)-7-iodo-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)pyrrolo[3,2-c]pyridazin-3-one
CID 163385273
5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
CID 163385382
4-chloro-5-(cyclopropylmethyl)-6-methyl-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
CID 163385298
5-(cyclopropylmethyl)-4-(4-cyclopropylphenyl)-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carboxamide
CID 163385201
5-(cyclopropylmethyl)-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)-3-oxopyrrolo[3,2-c]pyridazine-7-carboxamide
CID 163385256
5-(cyclopropylmethyl)-4-(4-cyclopropylphenyl)-N-methyl-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carboxamide
CID 163385309
8-bromo-2-ethoxy-6-(2-methylindazol-5-yl)-1,6-naphthyridin-7-one
CID 139536281
5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
CID 163385301
4-(6-cyclopropyl-3-pyridinyl)-2-(2-methylindazol-5-yl)-5-(2-methylpropyl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile
CID 163385337
8-(4-chlorophenyl)-2-cyclopropyloxy-6-(2-methylindazol-5-yl)-1,6-naphthyridin-7-one
CID 139551966
5-(cyclopropylmethyl)-7-methyl-2-(2-methylindazol-5-yl)-4-(6-methyl-3-pyridinyl)imidazo[4,5-c]pyridazine-3,6-dione
CID 163385335

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one (CID 163385416) is 4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one is Cn1cc2cc(-n3nc4c(I)cn(CC5CC5(F)F)c4c(Cl)c3=O)ccc2n1.
What is the InChIKey of 4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
The InChIKey is RSFCCAMDFNGWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2IN5O/c1-25-6-9-4-11(2-3-13(9)23-25)27-17(28)14(19)16-15(24-27)12(22)8-26(16)7-10-5-18(10,20)21/h2-4,6,8,10H,5,7H2,1H3.
What are the key properties of 4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one has a molecular weight of 515.69 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one is sourced from PubChem (CID 163385416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).