3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid

C35H35Cl2FN6O4 — CID 171815710

IUPAC3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4nccc(CNC5CC(C(=O)O)C5)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C35H35Cl2FN6O4/c1-48-28-15-19(5-6-20(28)16-39-18-23-7-8-29(45)43-23)33-31(37)26(10-12-40-33)25-3-2-4-27(30(25)36)44-34-32(38)21(9-11-41-34)17-42-24-13-22(14-24)35(46)47/h2-6,9-12,15,22-24,39,42H,7-8,13-14,16-18H2,1H3,(H,41,44)(H,43,45)(H,46,47)/t22?,23-,24?/m0/s1
InChIKeySVRISLRUUYJDCA-WLXPTCNVSA-N
MW693.61 g/mol
LogP6.33
Rot. Bonds13

About 3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid

3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 171815710) has the molecular formula C35H35Cl2FN6O4 and a molecular weight of 693.61 g/mol. Its IUPAC name is 3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID171815710
Molecular FormulaC35H35Cl2FN6O4
Molecular Weight693.61 g/mol
Exact Mass692.21
IUPAC Name3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4nccc(CNC5CC(C(=O)O)C5)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C35H35Cl2FN6O4/c1-48-28-15-19(5-6-20(28)16-39-18-23-7-8-29(45)43-23)33-31(37)26(10-12-40-33)25-3-2-4-27(30(25)36)44-34-32(38)21(9-11-41-34)17-42-24-13-22(14-24)35(46)47/h2-6,9-12,15,22-24,39,42H,7-8,13-14,16-18H2,1H3,(H,41,44)(H,43,45)(H,46,47)/t22?,23-,24?/m0/s1
InChIKeySVRISLRUUYJDCA-WLXPTCNVSA-N
XLogP6.33
TPSA137.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.61
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid (CID 171815710) is 3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid is COc1cc(-c2nccc(-c3cccc(Nc4nccc(CNC5CC(C(=O)O)C5)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is SVRISLRUUYJDCA-WLXPTCNVSA-N. The full InChI is InChI=1S/C35H35Cl2FN6O4/c1-48-28-15-19(5-6-20(28)16-39-18-23-7-8-29(45)43-23)33-31(37)26(10-12-40-33)25-3-2-4-27(30(25)36)44-34-32(38)21(9-11-41-34)17-42-24-13-22(14-24)35(46)47/h2-6,9-12,15,22-24,39,42H,7-8,13-14,16-18H2,1H3,(H,41,44)(H,43,45)(H,46,47)/t22?,23-,24?/m0/s1.
What are the key properties of 3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid?
3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 693.61 g/mol, XLogP of 6.33, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 171815710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).