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

C37H39ClF2N6O5 — CID 146206845

IUPAC(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3OC(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H39ClF2N6O5/c1-49-35-21(17-41-19-23-11-15-31(47)43-23)9-13-29(45-35)27-7-3-5-25(33(27)38)26-6-4-8-28(34(26)51-37(39)40)30-14-10-22(36(46-30)50-2)18-42-20-24-12-16-32(48)44-24/h3-10,13-14,23-24,37,41-42H,11-12,15-20H2,1-2H3,(H,43,47)(H,44,48)/t23-,24-/m0/s1
InChIKeyABLPORRFCKDAAY-ZEQRLZLVSA-N
MW721.21 g/mol
LogP5.49
Rot. Bonds15

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

(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146206845) has the molecular formula C37H39ClF2N6O5 and a molecular weight of 721.21 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146206845
Molecular FormulaC37H39ClF2N6O5
Molecular Weight721.21 g/mol
Exact Mass720.26
IUPAC Name(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3OC(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H39ClF2N6O5/c1-49-35-21(17-41-19-23-11-15-31(47)43-23)9-13-29(45-35)27-7-3-5-25(33(27)38)26-6-4-8-28(34(26)51-37(39)40)30-14-10-22(36(46-30)50-2)18-42-20-24-12-16-32(48)44-24/h3-10,13-14,23-24,37,41-42H,11-12,15-20H2,1-2H3,(H,43,47)(H,44,48)/t23-,24-/m0/s1
InChIKeyABLPORRFCKDAAY-ZEQRLZLVSA-N
XLogP5.49
TPSA135.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.21
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146206845) is (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3OC(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is ABLPORRFCKDAAY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C37H39ClF2N6O5/c1-49-35-21(17-41-19-23-11-15-31(47)43-23)9-13-29(45-35)27-7-3-5-25(33(27)38)26-6-4-8-28(34(26)51-37(39)40)30-14-10-22(36(46-30)50-2)18-42-20-24-12-16-32(48)44-24/h3-10,13-14,23-24,37,41-42H,11-12,15-20H2,1-2H3,(H,43,47)(H,44,48)/t23-,24-/m0/s1.
What are the key properties of (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 721.21 g/mol, XLogP of 5.49, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146206845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).