ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate

C34H32ClF2N5O5 — CID 167338568

IUPACethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN([C@H]2CCc3cc(-c4ccc(F)c(-c5c(F)ccc(NC(=O)c6ccnn(C)c6=O)c5C)c4Cl)nc(OC)c32)C1
InChIInChI=1S/C34H32ClF2N5O5/c1-5-47-34(45)19-15-42(16-19)26-11-6-18-14-25(40-32(46-4)28(18)26)20-7-8-23(37)29(30(20)35)27-17(2)24(10-9-22(27)36)39-31(43)21-12-13-38-41(3)33(21)44/h7-10,12-14,19,26H,5-6,11,15-16H2,1-4H3,(H,39,43)/t26-/m0/s1
InChIKeyIJDGWCBJYVXIDR-SANMLTNESA-N
MW664.11 g/mol
LogP5.49
Rot. Bonds8

About ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate

ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate (PubChem CID 167338568) has the molecular formula C34H32ClF2N5O5 and a molecular weight of 664.11 g/mol. Its IUPAC name is ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
PubChem CID167338568
Molecular FormulaC34H32ClF2N5O5
Molecular Weight664.11 g/mol
Exact Mass663.21
IUPAC Nameethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN([C@H]2CCc3cc(-c4ccc(F)c(-c5c(F)ccc(NC(=O)c6ccnn(C)c6=O)c5C)c4Cl)nc(OC)c32)C1
InChIInChI=1S/C34H32ClF2N5O5/c1-5-47-34(45)19-15-42(16-19)26-11-6-18-14-25(40-32(46-4)28(18)26)20-7-8-23(37)29(30(20)35)27-17(2)24(10-9-22(27)36)39-31(43)21-12-13-38-41(3)33(21)44/h7-10,12-14,19,26H,5-6,11,15-16H2,1-4H3,(H,39,43)/t26-/m0/s1
InChIKeyIJDGWCBJYVXIDR-SANMLTNESA-N
XLogP5.49
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.11
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
The IUPAC name of ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate (CID 167338568) is ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate is CCOC(=O)C1CN([C@H]2CCc3cc(-c4ccc(F)c(-c5c(F)ccc(NC(=O)c6ccnn(C)c6=O)c5C)c4Cl)nc(OC)c32)C1.
What is the InChIKey of ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
The InChIKey is IJDGWCBJYVXIDR-SANMLTNESA-N. The full InChI is InChI=1S/C34H32ClF2N5O5/c1-5-47-34(45)19-15-42(16-19)26-11-6-18-14-25(40-32(46-4)28(18)26)20-7-8-23(37)29(30(20)35)27-17(2)24(10-9-22(27)36)39-31(43)21-12-13-38-41(3)33(21)44/h7-10,12-14,19,26H,5-6,11,15-16H2,1-4H3,(H,39,43)/t26-/m0/s1.
What are the key properties of ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate has a molecular weight of 664.11 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate is sourced from PubChem (CID 167338568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).