(5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C41H45ClF3N7O5 — CID 170697606

About (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697606) has the molecular formula C41H45ClF3N7O5 and a molecular weight of 808.30 g/mol. Its IUPAC name is (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170697606
• Molecular Formula: C41H45ClF3N7O5
• Molecular Weight: 808.30 g/mol
• Exact Mass: 807.31
• IUPAC Name: (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
• InChI: InChI=1S/C41H45ClF3N7O5/c1-23(53)52-17-14-26(15-18-52)48-21-24-7-10-33(50-38(24)55-2)31-13-16-47-37(36(31)42)30-6-4-5-29-28(30)9-11-34(29)57-40-32(41(43,44)45)19-25(39(51-40)56-3)20-46-22-27-8-12-35(54)49-27/h4-7,10,13,16,19,26-27,34,46,48H,8-9,11-12,14-15,17-18,20-22H2,1-3H3,(H,49,54)/t27-,34+/m1/s1
• InChIKey: NBNCFWJNFZBAOV-YJNPBZNESA-N
• XLogP: 6.43
• TPSA: 139.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.30
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170697606) is (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.

What is the InChIKey of (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is NBNCFWJNFZBAOV-YJNPBZNESA-N. The full InChI is InChI=1S/C41H45ClF3N7O5/c1-23(53)52-17-14-26(15-18-52)48-21-24-7-10-33(50-38(24)55-2)31-13-16-47-37(36(31)42)30-6-4-5-29-28(30)9-11-34(29)57-40-32(41(43,44)45)19-25(39(51-40)56-3)20-46-22-27-8-12-35(54)49-27/h4-7,10,13,16,19,26-27,34,46,48H,8-9,11-12,14-15,17-18,20-22H2,1-3H3,(H,49,54)/t27-,34+/m1/s1.

What are the key properties of (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 808.30 g/mol, XLogP of 6.43, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).