(5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C33H34Cl2FN7O3 — CID 171815546

IUPAC(5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3nccc(Nc4nccc(CN5CC(CO)C5)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H34Cl2FN7O3/c1-46-33-20(13-37-14-22-6-8-27(45)40-22)5-7-25(42-33)23-3-2-4-24(28(23)34)31-29(35)26(10-12-38-31)41-32-30(36)21(9-11-39-32)17-43-15-19(16-43)18-44/h2-5,7,9-12,19,22,37,44H,6,8,13-18H2,1H3,(H,40,45)(H,38,39,41)/t22-/m0/s1
InChIKeyKVHDAAWIDMPZBA-QFIPXVFZSA-N
MW666.59 g/mol
LogP5.20
Rot. Bonds12

About (5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815546) has the molecular formula C33H34Cl2FN7O3 and a molecular weight of 666.59 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID171815546
Molecular FormulaC33H34Cl2FN7O3
Molecular Weight666.59 g/mol
Exact Mass665.21
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3nccc(Nc4nccc(CN5CC(CO)C5)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H34Cl2FN7O3/c1-46-33-20(13-37-14-22-6-8-27(45)40-22)5-7-25(42-33)23-3-2-4-24(28(23)34)31-29(35)26(10-12-38-31)41-32-30(36)21(9-11-39-32)17-43-15-19(16-43)18-44/h2-5,7,9-12,19,22,37,44H,6,8,13-18H2,1H3,(H,40,45)(H,38,39,41)/t22-/m0/s1
InChIKeyKVHDAAWIDMPZBA-QFIPXVFZSA-N
XLogP5.20
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(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
(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
(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
(5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815335
methyl (3R)-1-[[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]methyl]pyrrolidine-3-carboxylate
CID 166066374
(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
2-[[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]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 171815205
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
(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
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
(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
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816213

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171815546) is (5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3nccc(Nc4nccc(CN5CC(CO)C5)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is KVHDAAWIDMPZBA-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H34Cl2FN7O3/c1-46-33-20(13-37-14-22-6-8-27(45)40-22)5-7-25(42-33)23-3-2-4-24(28(23)34)31-29(35)26(10-12-38-31)41-32-30(36)21(9-11-39-32)17-43-15-19(16-43)18-44/h2-5,7,9-12,19,22,37,44H,6,8,13-18H2,1H3,(H,40,45)(H,38,39,41)/t22-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 666.59 g/mol, XLogP of 5.20, 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-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).