(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C36H39ClF2N8O3 — CID 171815751

IUPAC(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2F)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H39ClF2N8O3/c1-21(48)47-16-12-24(13-17-47)43-19-22-10-14-42-35(32(22)38)45-29-5-3-4-27(31(29)37)34-33(39)26(11-15-41-34)28-8-6-23(36(46-28)50-2)18-40-20-25-7-9-30(49)44-25/h3-6,8,10-11,14-15,24-25,40,43H,7,9,12-13,16-20H2,1-2H3,(H,42,45)(H,44,49)/t25-/m0/s1
InChIKeyHIIVQCSOFLBEFX-VWLOTQADSA-N
MW705.21 g/mol
LogP5.36
Rot. Bonds12

About (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815751) has the molecular formula C36H39ClF2N8O3 and a molecular weight of 705.21 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID171815751
Molecular FormulaC36H39ClF2N8O3
Molecular Weight705.21 g/mol
Exact Mass704.28
IUPAC Name(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2F)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H39ClF2N8O3/c1-21(48)47-16-12-24(13-17-47)43-19-22-10-14-42-35(32(22)38)45-29-5-3-4-27(31(29)37)34-33(39)26(11-15-41-34)28-8-6-23(36(46-28)50-2)18-40-20-25-7-9-30(49)44-25/h3-6,8,10-11,14-15,24-25,40,43H,7,9,12-13,16-20H2,1-2H3,(H,42,45)(H,44,49)/t25-/m0/s1
InChIKeyHIIVQCSOFLBEFX-VWLOTQADSA-N
XLogP5.36
TPSA133.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.21
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815963
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815536
(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816139
5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815474
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815229
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816132
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815535
(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815724
4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid
CID 171816123
5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815821
(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815333
N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide
CID 166066469

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171815751) is (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2F)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is HIIVQCSOFLBEFX-VWLOTQADSA-N. The full InChI is InChI=1S/C36H39ClF2N8O3/c1-21(48)47-16-12-24(13-17-47)43-19-22-10-14-42-35(32(22)38)45-29-5-3-4-27(31(29)37)34-33(39)26(11-15-41-34)28-8-6-23(36(46-28)50-2)18-40-20-25-7-9-30(49)44-25/h3-6,8,10-11,14-15,24-25,40,43H,7,9,12-13,16-20H2,1-2H3,(H,42,45)(H,44,49)/t25-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 705.21 g/mol, XLogP of 5.36, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).