2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid

C39H43ClF3N5O5 — CID 146297122

IUPAC2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC(C)(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
InChIInChI=1S/C39H43ClF3N5O5/c1-37(2,36(49)50)45-20-22-16-29(39(41,42)43)33(48-35(22)53-5)46-30-15-13-25-24(8-6-9-26(25)30)27-10-7-11-28(32(27)40)31-14-12-21(34(47-31)52-4)19-44-23-17-38(3,51)18-23/h6-12,14,16,23,30,44-45,51H,13,15,17-20H2,1-5H3,(H,46,48)(H,49,50)/t23?,30-,38?/m0/s1
InChIKeyPUANJWCWIOLRLY-BZGOSRSISA-N
MW754.25 g/mol
LogP7.56
Rot. Bonds13

About 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid

2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid (PubChem CID 146297122) has the molecular formula C39H43ClF3N5O5 and a molecular weight of 754.25 g/mol. Its IUPAC name is 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid
PubChem CID146297122
Molecular FormulaC39H43ClF3N5O5
Molecular Weight754.25 g/mol
Exact Mass753.29
IUPAC Name2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC(C)(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
InChIInChI=1S/C39H43ClF3N5O5/c1-37(2,36(49)50)45-20-22-16-29(39(41,42)43)33(48-35(22)53-5)46-30-15-13-25-24(8-6-9-26(25)30)27-10-7-11-28(32(27)40)31-14-12-21(34(47-31)52-4)19-44-23-17-38(3,51)18-23/h6-12,14,16,23,30,44-45,51H,13,15,17-20H2,1-5H3,(H,46,48)(H,49,50)/t23?,30-,38?/m0/s1
InChIKeyPUANJWCWIOLRLY-BZGOSRSISA-N
XLogP7.56
TPSA137.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.25
LogP ≤ 57.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

US10774071, Example A-2
CID 146294660
US10774071, Example A-39
CID 146297105
US10774071, Example A-34
CID 146297106
US10774071, Example A-40
CID 146297107
US10774071, Example A-41
CID 146297108
US10774071, Example A-55
CID 146297109
US10774071, Example A-49
CID 146297110
US10774071, Example A-24
CID 146297111
US10774071, Example A-69
CID 146297112
US10774071, Example A-79
CID 146297114
US10774071, Example A-83
CID 146297116
US10774071, Example A-85
CID 146297119

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid (CID 146297122) is 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC(C)(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1.
What is the InChIKey of 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid?
The InChIKey is PUANJWCWIOLRLY-BZGOSRSISA-N. The full InChI is InChI=1S/C39H43ClF3N5O5/c1-37(2,36(49)50)45-20-22-16-29(39(41,42)43)33(48-35(22)53-5)46-30-15-13-25-24(8-6-9-26(25)30)27-10-7-11-28(32(27)40)31-14-12-21(34(47-31)52-4)19-44-23-17-38(3,51)18-23/h6-12,14,16,23,30,44-45,51H,13,15,17-20H2,1-5H3,(H,46,48)(H,49,50)/t23?,30-,38?/m0/s1.
What are the key properties of 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid?
2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid has a molecular weight of 754.25 g/mol, XLogP of 7.56, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 146297122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).