2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile

C37H37ClFN7O4 — CID 146206594

IUPAC2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile
SMILESCOc1nc(-c2ccc(F)c(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3C#N)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H37ClFN7O4/c1-49-36-21(17-41-19-23-8-14-32(47)43-23)6-12-30(45-36)25-4-3-5-26(28(25)16-40)34-29(39)11-10-27(35(34)38)31-13-7-22(37(46-31)50-2)18-42-20-24-9-15-33(48)44-24/h3-7,10-13,23-24,41-42H,8-9,14-15,17-20H2,1-2H3,(H,43,47)(H,44,48)/t23-,24-/m0/s1
InChIKeyNHZRJAMHUSGJFS-ZEQRLZLVSA-N
MW698.20 g/mol
LogP4.90
Rot. Bonds13

About 2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile

2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile (PubChem CID 146206594) has the molecular formula C37H37ClFN7O4 and a molecular weight of 698.20 g/mol. Its IUPAC name is 2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile
PubChem CID146206594
Molecular FormulaC37H37ClFN7O4
Molecular Weight698.20 g/mol
Exact Mass697.26
IUPAC Name2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile
SMILESCOc1nc(-c2ccc(F)c(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3C#N)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H37ClFN7O4/c1-49-36-21(17-41-19-23-8-14-32(47)43-23)6-12-30(45-36)25-4-3-5-26(28(25)16-40)34-29(39)11-10-27(35(34)38)31-13-7-22(37(46-31)50-2)18-42-20-24-9-15-33(48)44-24/h3-7,10-13,23-24,41-42H,8-9,14-15,17-20H2,1-2H3,(H,43,47)(H,44,48)/t23-,24-/m0/s1
InChIKeyNHZRJAMHUSGJFS-ZEQRLZLVSA-N
XLogP4.90
TPSA150.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.20
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10710986, Example 498
CID 139430236
US10710986, Example 614
CID 139430463
US10774071, Example B-120
CID 146297150
US10774071, Example A-98
CID 146297208
US10774071, Example A-44
CID 146297262
US10774071, Example B-127
CID 146297315
US10774071, Example B-249
CID 146297486
US10774071, Example B-259
CID 146297498
US10774071, Example B-263
CID 146297500
US10774071, Example B-265
CID 146297504
US10774071, Example B-266
CID 146297511
US10774071, Example B-267
CID 146297531

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile (CID 146206594) is 2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile is COc1nc(-c2ccc(F)c(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3C#N)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile?
The InChIKey is NHZRJAMHUSGJFS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C37H37ClFN7O4/c1-49-36-21(17-41-19-23-8-14-32(47)43-23)6-12-30(45-36)25-4-3-5-26(28(25)16-40)34-29(39)11-10-27(35(34)38)31-13-7-22(37(46-31)50-2)18-42-20-24-9-15-33(48)44-24/h3-7,10-13,23-24,41-42H,8-9,14-15,17-20H2,1-2H3,(H,43,47)(H,44,48)/t23-,24-/m0/s1.
What are the key properties of 2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile?
2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile has a molecular weight of 698.20 g/mol, XLogP of 4.90, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 146206594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).