1-[[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]methylamino]cyclopropane-1-carboxylic acid

C40H42ClF3N4O6 — CID 146297539

IUPAC1-[[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]methylamino]cyclopropane-1-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4(C(=O)O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNCC1CC(C)(O)C1
InChIInChI=1S/C40H42ClF3N4O6/c1-38(51)17-22(18-38)19-45-20-23-10-12-31(47-34(23)52-2)29-9-5-8-28(33(29)41)25-6-4-7-27-26(25)11-13-32(27)54-36-30(40(42,43)44)16-24(35(48-36)53-3)21-46-39(14-15-39)37(49)50/h4-10,12,16,22,32,45-46,51H,11,13-15,17-21H2,1-3H3,(H,49,50)/t22?,32-,38?/m0/s1
InChIKeyBJWNHUBTWUEUID-JDFJIGKLSA-N
MW767.25 g/mol
LogP7.52
Rot. Bonds14

About 1-[[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]methylamino]cyclopropane-1-carboxylic acid

1-[[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]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 146297539) has the molecular formula C40H42ClF3N4O6 and a molecular weight of 767.25 g/mol. Its IUPAC name is 1-[[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]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[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]methylamino]cyclopropane-1-carboxylic acid
PubChem CID146297539
Molecular FormulaC40H42ClF3N4O6
Molecular Weight767.25 g/mol
Exact Mass766.27
IUPAC Name1-[[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]methylamino]cyclopropane-1-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4(C(=O)O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNCC1CC(C)(O)C1
InChIInChI=1S/C40H42ClF3N4O6/c1-38(51)17-22(18-38)19-45-20-23-10-12-31(47-34(23)52-2)29-9-5-8-28(33(29)41)25-6-4-7-27-26(25)11-13-32(27)54-36-30(40(42,43)44)16-24(35(48-36)53-3)21-46-39(14-15-39)37(49)50/h4-10,12,16,22,32,45-46,51H,11,13-15,17-21H2,1-3H3,(H,49,50)/t22?,32-,38?/m0/s1
InChIKeyBJWNHUBTWUEUID-JDFJIGKLSA-N
XLogP7.52
TPSA135.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.25
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[[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]methylamino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[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]methylamino]cyclopropane-1-carboxylic acid (CID 146297539) is 1-[[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]methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[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]methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[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]methylamino]cyclopropane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4(C(=O)O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNCC1CC(C)(O)C1.
What is the InChIKey of 1-[[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]methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is BJWNHUBTWUEUID-JDFJIGKLSA-N. The full InChI is InChI=1S/C40H42ClF3N4O6/c1-38(51)17-22(18-38)19-45-20-23-10-12-31(47-34(23)52-2)29-9-5-8-28(33(29)41)25-6-4-7-27-26(25)11-13-32(27)54-36-30(40(42,43)44)16-24(35(48-36)53-3)21-46-39(14-15-39)37(49)50/h4-10,12,16,22,32,45-46,51H,11,13-15,17-21H2,1-3H3,(H,49,50)/t22?,32-,38?/m0/s1.
What are the key properties of 1-[[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]methylamino]cyclopropane-1-carboxylic acid?
1-[[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]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 767.25 g/mol, XLogP of 7.52, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146297539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).