(5S)-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 170696888

IUPAC(5S)-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
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=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-/m0/s1
InChIKeyNBNCFWJNFZBAOV-FOPBOCKXSA-N
MW808.30 g/mol
LogP6.43
Rot. Bonds13

About (5S)-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

(5S)-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 170696888) has the molecular formula C41H45ClF3N7O5 and a molecular weight of 808.30 g/mol. Its IUPAC name is (5S)-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(5S)-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 CID170696888
Molecular FormulaC41H45ClF3N7O5
Molecular Weight808.30 g/mol
Exact Mass807.31
IUPAC Name(5S)-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
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=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-/m0/s1
InChIKeyNBNCFWJNFZBAOV-FOPBOCKXSA-N
XLogP6.43
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.30
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-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 (5S)-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 170696888) is (5S)-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 (5S)-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 (5S)-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 (5S)-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-FOPBOCKXSA-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-/m0/s1.
What are the key properties of (5S)-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?
(5S)-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 (5S)-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 170696888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).