4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile

C19H13ClF2N6O — CID 164783456

IUPAC4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile
SMILESCn1cc2cc(-n3nc4c(C#N)cn(C[C@@H]5CC5(F)F)c4c(Cl)c3=O)ccc2n1
InChIInChI=1S/C19H13ClF2N6O/c1-26-7-10-4-13(2-3-14(10)24-26)28-18(29)15(20)17-16(25-28)11(6-23)8-27(17)9-12-5-19(12,21)22/h2-4,7-8,12H,5,9H2,1H3/t12-/m0/s1
InChIKeyCZEQCWGROHAXGF-LBPRGKRZSA-N
MW414.80 g/mol
LogP3.25
Rot. Bonds3

About 4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile

4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile (PubChem CID 164783456) has the molecular formula C19H13ClF2N6O and a molecular weight of 414.80 g/mol. Its IUPAC name is 4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile
PubChem CID164783456
Molecular FormulaC19H13ClF2N6O
Molecular Weight414.80 g/mol
Exact Mass414.08
IUPAC Name4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile
SMILESCn1cc2cc(-n3nc4c(C#N)cn(C[C@@H]5CC5(F)F)c4c(Cl)c3=O)ccc2n1
InChIInChI=1S/C19H13ClF2N6O/c1-26-7-10-4-13(2-3-14(10)24-26)28-18(29)15(20)17-16(25-28)11(6-23)8-27(17)9-12-5-19(12,21)22/h2-4,7-8,12H,5,9H2,1H3/t12-/m0/s1
InChIKeyCZEQCWGROHAXGF-LBPRGKRZSA-N
XLogP3.25
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-[(2,2-difluorocyclopropyl)methyl]-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
CID 163385416
4-chloro-5-(cyclopropylmethyl)-6-methyl-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
CID 163385298
4-(6-cyclopropyl-3-pyridinyl)-2-(2-methylindazol-5-yl)-5-(2-methylpropyl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile
CID 163385337
4-(4-chlorophenyl)-5-(cyclopropylmethyl)-2-(2-methylindazol-5-yl)imidazo[4,5-c]pyridazin-3-one;5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-2-(2-methylindazol-5-yl)imidazo[4,5-c]pyridazin-3-one;5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one;5-(cyclopropylmethyl)-4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile;5-(cyclopropylmethyl)-4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
CID 165053047
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
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
5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1H-indole-3-carbonitrile;5-[6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-3-oxopyrido[3,2-c]pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)indole-3-carbonitrile
CID 164981023
5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
CID 163385301
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-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile?
The IUPAC name of 4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile (CID 164783456) is 4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile.
What is the SMILES notation for 4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile?
The canonical SMILES for 4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile is Cn1cc2cc(-n3nc4c(C#N)cn(C[C@@H]5CC5(F)F)c4c(Cl)c3=O)ccc2n1.
What is the InChIKey of 4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile?
The InChIKey is CZEQCWGROHAXGF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H13ClF2N6O/c1-26-7-10-4-13(2-3-14(10)24-26)28-18(29)15(20)17-16(25-28)11(6-23)8-27(17)9-12-5-19(12,21)22/h2-4,7-8,12H,5,9H2,1H3/t12-/m0/s1.
What are the key properties of 4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile?
4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile has a molecular weight of 414.80 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(1S)-2,2-difluorocyclopropyl]methyl]-2-(2-methylindazol-5-yl)-3-oxopyrrolo[3,2-c]pyridazine-7-carbonitrile is sourced from PubChem (CID 164783456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).