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

C27H30ClFN6O2 — CID 24786207

IUPAC4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C
InChIInChI=1S/C27H30ClFN6O2/c1-4-35(5-2)12-11-30-27(36)25-17(3)24-22(33-25)15-31-34-26(24)32-20-9-10-23(21(28)14-20)37-16-18-7-6-8-19(29)13-18/h6-10,13-15,33H,4-5,11-12,16H2,1-3H3,(H,30,36)(H,32,34)
InChIKeyPBDWKKSYCSLCRJ-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.45
Rot. Bonds11

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

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide (PubChem CID 24786207) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
PubChem CID24786207
Molecular FormulaC27H30ClFN6O2
Molecular Weight525.03 g/mol
Exact Mass524.21
IUPAC Name4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C
InChIInChI=1S/C27H30ClFN6O2/c1-4-35(5-2)12-11-30-27(36)25-17(3)24-22(33-25)15-31-34-26(24)32-20-9-10-23(21(28)14-20)37-16-18-7-6-8-19(29)13-18/h6-10,13-15,33H,4-5,11-12,16H2,1-3H3,(H,30,36)(H,32,34)
InChIKeyPBDWKKSYCSLCRJ-UHFFFAOYSA-N
XLogP5.45
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.45
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-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?
The IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide (CID 24786207) is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide is CCN(CC)CCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C.
What is the InChIKey of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?
The InChIKey is PBDWKKSYCSLCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-4-35(5-2)12-11-30-27(36)25-17(3)24-22(33-25)15-31-34-26(24)32-20-9-10-23(21(28)14-20)37-16-18-7-6-8-19(29)13-18/h6-10,13-15,33H,4-5,11-12,16H2,1-3H3,(H,30,36)(H,32,34).
What are the key properties of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-[2-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide has a molecular weight of 525.03 g/mol, XLogP of 5.45, 11 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-(diethylamino)ethyl]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide is sourced from PubChem (CID 24786207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).