(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one

C36H36Cl2F2N6O4 — CID 170696427

IUPAC(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H36Cl2F2N6O4/c1-49-35-22(17-42-19-24-9-12-31(48)45-24)7-10-28(46-35)27-4-2-3-25(32(27)37)26-13-14-43-34(33(26)38)20-5-6-21(29(15-20)50-36(39)40)16-41-18-23-8-11-30(47)44-23/h2-7,10,13-15,23-24,36,41-42H,8-9,11-12,16-19H2,1H3,(H,44,47)(H,45,48)/t23-,24-/m0/s1
InChIKeyGNNNUPBFBSCLHF-ZEQRLZLVSA-N
MW725.62 g/mol
LogP6.13
Rot. Bonds14

About (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170696427) has the molecular formula C36H36Cl2F2N6O4 and a molecular weight of 725.62 g/mol. Its IUPAC name is (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170696427
Molecular FormulaC36H36Cl2F2N6O4
Molecular Weight725.62 g/mol
Exact Mass724.21
IUPAC Name(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H36Cl2F2N6O4/c1-49-35-22(17-42-19-24-9-12-31(48)45-24)7-10-28(46-35)27-4-2-3-25(32(27)37)26-13-14-43-34(33(26)38)20-5-6-21(29(15-20)50-36(39)40)16-41-18-23-8-11-30(47)44-23/h2-7,10,13-15,23-24,36,41-42H,8-9,11-12,16-19H2,1H3,(H,44,47)(H,45,48)/t23-,24-/m0/s1
InChIKeyGNNNUPBFBSCLHF-ZEQRLZLVSA-N
XLogP6.13
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.62
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one (CID 170696427) is (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3ccnc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is GNNNUPBFBSCLHF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H36Cl2F2N6O4/c1-49-35-22(17-42-19-24-9-12-31(48)45-24)7-10-28(46-35)27-4-2-3-25(32(27)37)26-13-14-43-34(33(26)38)20-5-6-21(29(15-20)50-36(39)40)16-41-18-23-8-11-30(47)44-23/h2-7,10,13-15,23-24,36,41-42H,8-9,11-12,16-19H2,1H3,(H,44,47)(H,45,48)/t23-,24-/m0/s1.
What are the key properties of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 725.62 g/mol, XLogP of 6.13, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170696427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).