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

C26H26ClFN6O2 — CID 143506997

IUPAC4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)nncc2[nH]1
InChIInChI=1S/C26H26ClFN6O2/c27-21-13-19(6-7-24(21)36-16-17-4-3-5-18(28)12-17)31-25-20-14-22(32-23(20)15-30-33-25)26(35)29-8-11-34-9-1-2-10-34/h3-7,12-15,32H,1-2,8-11,16H2,(H,29,35)(H,31,33)
InChIKeyVPHMHWVOBFFGKV-UHFFFAOYSA-N
MW508.99 g/mol
LogP4.90
Rot. Bonds9

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

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide (PubChem CID 143506997) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
PubChem CID143506997
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Name4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)nncc2[nH]1
InChIInChI=1S/C26H26ClFN6O2/c27-21-13-19(6-7-24(21)36-16-17-4-3-5-18(28)12-17)31-25-20-14-22(32-23(20)15-30-33-25)26(35)29-8-11-34-9-1-2-10-34/h3-7,12-15,32H,1-2,8-11,16H2,(H,29,35)(H,31,33)
InChIKeyVPHMHWVOBFFGKV-UHFFFAOYSA-N
XLogP4.90
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?
The IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide (CID 143506997) is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide is O=C(NCCN1CCCC1)c1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)nncc2[nH]1.
What is the InChIKey of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?
The InChIKey is VPHMHWVOBFFGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c27-21-13-19(6-7-24(21)36-16-17-4-3-5-18(28)12-17)31-25-20-14-22(32-23(20)15-30-33-25)26(35)29-8-11-34-9-1-2-10-34/h3-7,12-15,32H,1-2,8-11,16H2,(H,29,35)(H,31,33).
What are the key properties of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide has a molecular weight of 508.99 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide is sourced from PubChem (CID 143506997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).