7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane

C28H32ClFN6O2 — CID 143506961

IUPAC7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane
SMILESCC.O=C(NCCN1CCCC1)c1cc2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1
InChIInChI=1S/C26H26ClFN6O2.C2H6/c27-21-14-20(6-7-23(21)36-16-17-4-3-5-19(28)12-17)31-25-24-18(15-30-33-25)13-22(32-24)26(35)29-8-11-34-9-1-2-10-34;1-2/h3-7,12-15,32H,1-2,8-11,16H2,(H,29,35)(H,31,33);1-2H3
InChIKeyUVKGMYWGNSTMAK-UHFFFAOYSA-N
MW539.06 g/mol
LogP5.92
Rot. Bonds9

About 7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane

7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane (PubChem CID 143506961) has the molecular formula C28H32ClFN6O2 and a molecular weight of 539.06 g/mol. Its IUPAC name is 7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane.

Molecular Properties

Compound Name7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane
PubChem CID143506961
Molecular FormulaC28H32ClFN6O2
Molecular Weight539.06 g/mol
Exact Mass538.23
IUPAC Name7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane
SMILESCC.O=C(NCCN1CCCC1)c1cc2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1
InChIInChI=1S/C26H26ClFN6O2.C2H6/c27-21-14-20(6-7-23(21)36-16-17-4-3-5-19(28)12-17)31-25-24-18(15-30-33-25)13-22(32-24)26(35)29-8-11-34-9-1-2-10-34;1-2/h3-7,12-15,32H,1-2,8-11,16H2,(H,29,35)(H,31,33);1-2H3
InChIKeyUVKGMYWGNSTMAK-UHFFFAOYSA-N
XLogP5.92
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.06
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane?
The IUPAC name of 7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane (CID 143506961) is 7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane.
What is the SMILES notation for 7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane?
The canonical SMILES for 7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane is CC.O=C(NCCN1CCCC1)c1cc2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1.
What is the InChIKey of 7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane?
The InChIKey is UVKGMYWGNSTMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2.C2H6/c27-21-14-20(6-7-23(21)36-16-17-4-3-5-19(28)12-17)31-25-24-18(15-30-33-25)13-22(32-24)26(35)29-8-11-34-9-1-2-10-34;1-2/h3-7,12-15,32H,1-2,8-11,16H2,(H,29,35)(H,31,33);1-2H3.
What are the key properties of 7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane?
7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane has a molecular weight of 539.06 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane is sourced from PubChem (CID 143506961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).