3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid

C32H36ClFN6O5 — CID 174166430

IUPAC3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid
SMILESCN(CCCN(CCCOc1ccc2c(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccnc2c1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H36ClFN6O5/c1-32(2,3)45-31(43)40(14-5-13-39(4)30(41)42)15-6-16-44-23-8-9-24-27(11-12-35-28(24)19-23)37-22-18-29(38-36-20-22)25-17-21(33)7-10-26(25)34/h7-12,17-20H,5-6,13-16H2,1-4H3,(H,41,42)(H,35,37,38)
InChIKeyXCPOTPQMQOOCLQ-UHFFFAOYSA-N
MW639.13 g/mol
LogP7.23
Rot. Bonds12

About 3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid

3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid (PubChem CID 174166430) has the molecular formula C32H36ClFN6O5 and a molecular weight of 639.13 g/mol. Its IUPAC name is 3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid.

Molecular Properties

Compound Name3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid
PubChem CID174166430
Molecular FormulaC32H36ClFN6O5
Molecular Weight639.13 g/mol
Exact Mass638.24
IUPAC Name3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid
SMILESCN(CCCN(CCCOc1ccc2c(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccnc2c1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H36ClFN6O5/c1-32(2,3)45-31(43)40(14-5-13-39(4)30(41)42)15-6-16-44-23-8-9-24-27(11-12-35-28(24)19-23)37-22-18-29(38-36-20-22)25-17-21(33)7-10-26(25)34/h7-12,17-20H,5-6,13-16H2,1-4H3,(H,41,42)(H,35,37,38)
InChIKeyXCPOTPQMQOOCLQ-UHFFFAOYSA-N
XLogP7.23
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.13
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid with MolForge

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Related Compounds

3-[2-(4-chloroquinolin-7-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid
CID 174166465
N-[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]-7-(2-pyrrolidin-2-ylethoxy)quinolin-4-amine
CID 175411596
2-(4-chloroquinolin-7-yl)oxyethyl-methylcarbamic acid
CID 174166475
2-[2-(4-chloroquinolin-7-yl)oxyethylamino]ethyl-methylcarbamic acid
CID 174166411
3-[[2-[3-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]oxetan-3-yl]-methylamino]propanamide
CID 175993796
4-[(7-ethoxyquinolin-4-yl)amino]benzoic acid
CID 66487281
methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate
CID 155355426
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492
4-[[6-(5-chloro-2-fluorophenyl)-3-[3-(dimethylamino)propoxy]pyridazin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 175604660
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
ethyl 4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-morpholin-4-ylquinoline-7-carboxylate
CID 175411576
tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 118890347

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid?
The IUPAC name of 3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid (CID 174166430) is 3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid.
What is the SMILES notation for 3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid?
The canonical SMILES for 3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid is CN(CCCN(CCCOc1ccc2c(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccnc2c1)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid?
The InChIKey is XCPOTPQMQOOCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN6O5/c1-32(2,3)45-31(43)40(14-5-13-39(4)30(41)42)15-6-16-44-23-8-9-24-27(11-12-35-28(24)19-23)37-22-18-29(38-36-20-22)25-17-21(33)7-10-26(25)34/h7-12,17-20H,5-6,13-16H2,1-4H3,(H,41,42)(H,35,37,38).
What are the key properties of 3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid?
3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid has a molecular weight of 639.13 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]quinolin-7-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-methylcarbamic acid is sourced from PubChem (CID 174166430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).