(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C37H39Cl2FN6O4 — CID 171816187

IUPAC(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4cc(F)cc(CNC[C@@H]5CCC(=O)N5)c4OC)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C37H39Cl2FN6O4/c1-49-31-15-21(6-7-22(31)17-41-19-25-8-10-32(47)44-25)36-35(39)28(12-13-43-36)27-4-3-5-29(34(27)38)46-30-16-24(40)14-23(37(30)50-2)18-42-20-26-9-11-33(48)45-26/h3-7,12-16,25-26,41-42,46H,8-11,17-20H2,1-2H3,(H,44,47)(H,45,48)/t25-,26+/m1/s1
InChIKeyBHCCKSQWZFHXFI-FTJBHMTQSA-N
MW721.66 g/mol
LogP6.36
Rot. Bonds14

About (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171816187) has the molecular formula C37H39Cl2FN6O4 and a molecular weight of 721.66 g/mol. Its IUPAC name is (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID171816187
Molecular FormulaC37H39Cl2FN6O4
Molecular Weight721.66 g/mol
Exact Mass720.24
IUPAC Name(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4cc(F)cc(CNC[C@@H]5CCC(=O)N5)c4OC)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C37H39Cl2FN6O4/c1-49-31-15-21(6-7-22(31)17-41-19-25-8-10-32(47)44-25)36-35(39)28(12-13-43-36)27-4-3-5-29(34(27)38)46-30-16-24(40)14-23(37(30)50-2)18-42-20-26-9-11-33(48)45-26/h3-7,12-16,25-26,41-42,46H,8-11,17-20H2,1-2H3,(H,44,47)(H,45,48)/t25-,26+/m1/s1
InChIKeyBHCCKSQWZFHXFI-FTJBHMTQSA-N
XLogP6.36
TPSA125.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.66
LogP ≤ 56.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815795
5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815571
tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171815274
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
N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
CID 170696291
5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815181
(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 142459820
5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186697
N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide
CID 171489897
5-[[[4-[3-chloro-4-[2-chloro-3-[3-[(2-methoxyethylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186772
8-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 170697762
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 170696956

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 171816187) is (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(Nc4cc(F)cc(CNC[C@@H]5CCC(=O)N5)c4OC)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is BHCCKSQWZFHXFI-FTJBHMTQSA-N. The full InChI is InChI=1S/C37H39Cl2FN6O4/c1-49-31-15-21(6-7-22(31)17-41-19-25-8-10-32(47)44-25)36-35(39)28(12-13-43-36)27-4-3-5-29(34(27)38)46-30-16-24(40)14-23(37(30)50-2)18-42-20-26-9-11-33(48)45-26/h3-7,12-16,25-26,41-42,46H,8-11,17-20H2,1-2H3,(H,44,47)(H,45,48)/t25-,26+/m1/s1.
What are the key properties of (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 721.66 g/mol, XLogP of 6.36, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171816187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).