4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C24H23FN6O3 — CID 77465525

IUPAC4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOC1CN(C(=O)C2(C#N)CC2)CC1Nc1c(C(N)=O)cnn2cc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C24H23FN6O3/c1-34-20-12-30(23(33)24(13-26)6-7-24)11-18(20)29-21-17(22(27)32)9-28-31-10-15(8-19(21)31)14-2-4-16(25)5-3-14/h2-5,8-10,18,20,29H,6-7,11-12H2,1H3,(H2,27,32)
InChIKeyVVCRVAQUMDKDNV-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.18
Rot. Bonds6

About 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 77465525) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID77465525
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOC1CN(C(=O)C2(C#N)CC2)CC1Nc1c(C(N)=O)cnn2cc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C24H23FN6O3/c1-34-20-12-30(23(33)24(13-26)6-7-24)11-18(20)29-21-17(22(27)32)9-28-31-10-15(8-19(21)31)14-2-4-16(25)5-3-14/h2-5,8-10,18,20,29H,6-7,11-12H2,1H3,(H2,27,32)
InChIKeyVVCRVAQUMDKDNV-UHFFFAOYSA-N
XLogP2.18
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 77465525) is 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is COC1CN(C(=O)C2(C#N)CC2)CC1Nc1c(C(N)=O)cnn2cc(-c3ccc(F)cc3)cc12.
What is the InChIKey of 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is VVCRVAQUMDKDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-34-20-12-30(23(33)24(13-26)6-7-24)11-18(20)29-21-17(22(27)32)9-28-31-10-15(8-19(21)31)14-2-4-16(25)5-3-14/h2-5,8-10,18,20,29H,6-7,11-12H2,1H3,(H2,27,32).
What are the key properties of 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 462.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 77465525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).