(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C33H32Cl2F3N5O3 — CID 146207005

IUPAC(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCC(F)(F)F)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H32Cl2F3N5O3/c1-45-31-19(15-39-17-21-11-14-28(44)41-21)9-12-26(42-31)24-7-3-5-22(29(24)34)23-6-4-8-25(30(23)35)27-13-10-20(32(43-27)46-2)16-40-18-33(36,37)38/h3-10,12-13,21,39-40H,11,14-18H2,1-2H3,(H,41,44)/t21-/m0/s1
InChIKeyVFWCWZJRWSGONZ-NRFANRHFSA-N
MW674.55 g/mol
LogP6.82
Rot. Bonds12

About (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146207005) has the molecular formula C33H32Cl2F3N5O3 and a molecular weight of 674.55 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146207005
Molecular FormulaC33H32Cl2F3N5O3
Molecular Weight674.55 g/mol
Exact Mass673.18
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCC(F)(F)F)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H32Cl2F3N5O3/c1-45-31-19(15-39-17-21-11-14-28(44)41-21)9-12-26(42-31)24-7-3-5-22(29(24)34)23-6-4-8-25(30(23)35)27-13-10-20(32(43-27)46-2)16-40-18-33(36,37)38/h3-10,12-13,21,39-40H,11,14-18H2,1-2H3,(H,41,44)/t21-/m0/s1
InChIKeyVFWCWZJRWSGONZ-NRFANRHFSA-N
XLogP6.82
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.55
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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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 B-269
CID 146297214
US10774071, Example B-258
CID 146297228
US10774071, Example A-17
CID 146297230
US10774071, Example B-260
CID 146297236
US10774071, Example B-262
CID 146297238
US10774071, Example B-270
CID 146297244
US10774071, Example A-44
CID 146297262
US10774071, Example B-12
CID 146297310

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146207005) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCC(F)(F)F)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is VFWCWZJRWSGONZ-NRFANRHFSA-N. The full InChI is InChI=1S/C33H32Cl2F3N5O3/c1-45-31-19(15-39-17-21-11-14-28(44)41-21)9-12-26(42-31)24-7-3-5-22(29(24)34)23-6-4-8-25(30(23)35)27-13-10-20(32(43-27)46-2)16-40-18-33(36,37)38/h3-10,12-13,21,39-40H,11,14-18H2,1-2H3,(H,41,44)/t21-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 674.55 g/mol, XLogP of 6.82, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146207005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).