N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide

C31H35ClFN7O2 — CID 163374921

IUPACN-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide
SMILESCC(=O)NCCOc1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
InChIInChI=1S/C31H35ClFN7O2/c1-18-13-24(42-12-11-36-19(2)41)8-9-25(18)20-14-29-30(38-23-6-4-22(34)5-7-23)26(16-37-40(29)17-20)31(35)39-28-15-21(33)3-10-27(28)32/h3,8-10,13-17,22-23,38H,4-7,11-12,34H2,1-2H3,(H2,35,39)(H,36,41)
InChIKeyJURCMXSLHVHRIT-UHFFFAOYSA-N
MW592.12 g/mol
LogP5.34
Rot. Bonds9

About N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide

N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide (PubChem CID 163374921) has the molecular formula C31H35ClFN7O2 and a molecular weight of 592.12 g/mol. Its IUPAC name is N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide
PubChem CID163374921
Molecular FormulaC31H35ClFN7O2
Molecular Weight592.12 g/mol
Exact Mass591.25
IUPAC NameN-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide
SMILESCC(=O)NCCOc1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
InChIInChI=1S/C31H35ClFN7O2/c1-18-13-24(42-12-11-36-19(2)41)8-9-25(18)20-14-29-30(38-23-6-4-22(34)5-7-23)26(16-37-40(29)17-20)31(35)39-28-15-21(33)3-10-27(28)32/h3,8-10,13-17,22-23,38H,4-7,11-12,34H2,1-2H3,(H2,35,39)(H,36,41)
InChIKeyJURCMXSLHVHRIT-UHFFFAOYSA-N
XLogP5.34
TPSA132.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide?
The IUPAC name of N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide (CID 163374921) is N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide is CC(=O)NCCOc1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1.
What is the InChIKey of N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide?
The InChIKey is JURCMXSLHVHRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN7O2/c1-18-13-24(42-12-11-36-19(2)41)8-9-25(18)20-14-29-30(38-23-6-4-22(34)5-7-23)26(16-37-40(29)17-20)31(35)39-28-15-21(33)3-10-27(28)32/h3,8-10,13-17,22-23,38H,4-7,11-12,34H2,1-2H3,(H2,35,39)(H,36,41).
What are the key properties of N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide?
N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide has a molecular weight of 592.12 g/mol, XLogP of 5.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]ethyl]acetamide is sourced from PubChem (CID 163374921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).