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

C35H39ClF3N5O5 — CID 170696898

IUPAC(2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H](C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H](C)O
InChIInChI=1S/C35H39ClF3N5O5/c1-19(45)15-40-17-21-8-10-28(43-32(21)47-3)26-12-13-42-31(30(26)36)25-7-5-6-24-23(25)9-11-29(24)49-34-27(35(37,38)39)14-22(33(44-34)48-4)18-41-16-20(2)46/h5-8,10,12-14,19-20,29,40-41,45-46H,9,11,15-18H2,1-4H3/t19-,20-,29+/m1/s1
InChIKeyMTEJSVZJNIYDHP-PCFSMJPMSA-N
MW702.17 g/mol
LogP5.90
Rot. Bonds14

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

(2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol (PubChem CID 170696898) has the molecular formula C35H39ClF3N5O5 and a molecular weight of 702.17 g/mol. Its IUPAC name is (2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol
PubChem CID170696898
Molecular FormulaC35H39ClF3N5O5
Molecular Weight702.17 g/mol
Exact Mass701.26
IUPAC Name(2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H](C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H](C)O
InChIInChI=1S/C35H39ClF3N5O5/c1-19(45)15-40-17-21-8-10-28(43-32(21)47-3)26-12-13-42-31(30(26)36)25-7-5-6-24-23(25)9-11-29(24)49-34-27(35(37,38)39)14-22(33(44-34)48-4)18-41-16-20(2)46/h5-8,10,12-14,19-20,29,40-41,45-46H,9,11,15-18H2,1-4H3/t19-,20-,29+/m1/s1
InChIKeyMTEJSVZJNIYDHP-PCFSMJPMSA-N
XLogP5.90
TPSA130.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.17
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186577
(5S)-5-[[[6-[3-chloro-2-[(5S)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186775
(5S)-5-[[[6-[3-chloro-2-[(5R)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696603
(5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696147
[6-[3-chloro-2-[(1S)-1-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
CID 174187101
(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
(5R)-5-[[[4-[3-chloro-4-[(5S)-5-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 170697144
(5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186690
tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170697475
2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetamide
CID 146297511
3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid
CID 146297467
1-[[6-[[(1S)-4-[2-chloro-3-[5-[[[(2S)-4-hydroxy-5-oxopyrrolidin-2-yl]methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
CID 146297526

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol?
The IUPAC name of (2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol (CID 170696898) is (2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol is COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H](C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H](C)O.
What is the InChIKey of (2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol?
The InChIKey is MTEJSVZJNIYDHP-PCFSMJPMSA-N. The full InChI is InChI=1S/C35H39ClF3N5O5/c1-19(45)15-40-17-21-8-10-28(43-32(21)47-3)26-12-13-42-31(30(26)36)25-7-5-6-24-23(25)9-11-29(24)49-34-27(35(37,38)39)14-22(33(44-34)48-4)18-41-16-20(2)46/h5-8,10,12-14,19-20,29,40-41,45-46H,9,11,15-18H2,1-4H3/t19-,20-,29+/m1/s1.
What are the key properties of (2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol?
(2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol has a molecular weight of 702.17 g/mol, XLogP of 5.90, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol is sourced from PubChem (CID 170696898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).