(1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C32H27Cl2N7O4 — CID 177214423

IUPAC(1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3Cl)c2Cl)cnc1CN1C[C@@H]2C(C(=O)O)[C@@H]2C1
InChIInChI=1S/C32H27Cl2N7O4/c1-40-31(42)25-16(11-37-40)9-10-35-29(25)38-22-8-4-6-18(28(22)34)17-5-3-7-19(27(17)33)23-12-36-24(30(39-23)45-2)15-41-13-20-21(14-41)26(20)32(43)44/h3-12,20-21,26H,13-15H2,1-2H3,(H,35,38)(H,43,44)/t20-,21+,26?
InChIKeyQYJCDHXIEXQRPU-CPLAMXDQSA-N
MW644.52 g/mol
LogP5.27
Rot. Bonds8

About (1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 177214423) has the molecular formula C32H27Cl2N7O4 and a molecular weight of 644.52 g/mol. Its IUPAC name is (1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID177214423
Molecular FormulaC32H27Cl2N7O4
Molecular Weight644.52 g/mol
Exact Mass643.15
IUPAC Name(1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3Cl)c2Cl)cnc1CN1C[C@@H]2C(C(=O)O)[C@@H]2C1
InChIInChI=1S/C32H27Cl2N7O4/c1-40-31(42)25-16(11-37-40)9-10-35-29(25)38-22-8-4-6-18(28(22)34)17-5-3-7-19(27(17)33)23-12-36-24(30(39-23)45-2)15-41-13-20-21(14-41)26(20)32(43)44/h3-12,20-21,26H,13-15H2,1-2H3,(H,35,38)(H,43,44)/t20-,21+,26?
InChIKeyQYJCDHXIEXQRPU-CPLAMXDQSA-N
XLogP5.27
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.52
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[[6-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214420
5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216079
ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214302
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177215804
3-[3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 177214466
1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid
CID 177214518
5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177214727
5-[2-chloro-3-[2-chloro-3-(6-methoxy-5-methylpyrazin-2-yl)phenyl]anilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
CID 177214689
1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid
CID 177214219
3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane
CID 177214430
5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[6-(methylamino)hept-6-enyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177214725
5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[3-(3-oxopropyl)pyrrolidin-3-id-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;manganese(2+)
CID 177215726

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 177214423) is (1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3Cl)c2Cl)cnc1CN1C[C@@H]2C(C(=O)O)[C@@H]2C1.
What is the InChIKey of (1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is QYJCDHXIEXQRPU-CPLAMXDQSA-N. The full InChI is InChI=1S/C32H27Cl2N7O4/c1-40-31(42)25-16(11-37-40)9-10-35-29(25)38-22-8-4-6-18(28(22)34)17-5-3-7-19(27(17)33)23-12-36-24(30(39-23)45-2)15-41-13-20-21(14-41)26(20)32(43)44/h3-12,20-21,26H,13-15H2,1-2H3,(H,35,38)(H,43,44)/t20-,21+,26?.
What are the key properties of (1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 644.52 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 177214423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).