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

C36H38ClF3N6O5 — CID 146297110

IUPAC2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNCC(=O)O)nc3C(F)(F)F)c2Cl)ccc1CNCC1CC(O)C1
InChIInChI=1S/C36H38ClF3N6O5/c1-50-34-20(16-41-15-19-13-21(47)14-19)9-11-28(45-34)26-8-4-7-25(31(26)37)22-5-3-6-24-23(22)10-12-27(24)44-33-32(36(38,39)40)43-29(35(46-33)51-2)17-42-18-30(48)49/h3-9,11,19,21,27,41-42,47H,10,12-18H2,1-2H3,(H,44,46)(H,48,49)/t19?,21?,27-/m0/s1
InChIKeyZJKFUAWKYRRPAW-GASOQUEOSA-N
MW727.18 g/mol
LogP6.03
Rot. Bonds14

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

2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid (PubChem CID 146297110) has the molecular formula C36H38ClF3N6O5 and a molecular weight of 727.18 g/mol. Its IUPAC name is 2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid
PubChem CID146297110
Molecular FormulaC36H38ClF3N6O5
Molecular Weight727.18 g/mol
Exact Mass726.25
IUPAC Name2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNCC(=O)O)nc3C(F)(F)F)c2Cl)ccc1CNCC1CC(O)C1
InChIInChI=1S/C36H38ClF3N6O5/c1-50-34-20(16-41-15-19-13-21(47)14-19)9-11-28(45-34)26-8-4-7-25(31(26)37)22-5-3-6-24-23(22)10-12-27(24)44-33-32(36(38,39)40)43-29(35(46-33)51-2)17-42-18-30(48)49/h3-9,11,19,21,27,41-42,47H,10,12-18H2,1-2H3,(H,44,46)(H,48,49)/t19?,21?,27-/m0/s1
InChIKeyZJKFUAWKYRRPAW-GASOQUEOSA-N
XLogP6.03
TPSA150.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.18
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US10774071, Example A-18
CID 146294651
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-24
CID 146297111
US10774071, Example A-69
CID 146297112
US10774071, Example A-79
CID 146297114
US10774071, Example A-81
CID 146297115
US10774071, Example A-83
CID 146297116
US10774071, Example A-85
CID 146297119

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid?
The IUPAC name of 2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid (CID 146297110) is 2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNCC(=O)O)nc3C(F)(F)F)c2Cl)ccc1CNCC1CC(O)C1.
What is the InChIKey of 2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid?
The InChIKey is ZJKFUAWKYRRPAW-GASOQUEOSA-N. The full InChI is InChI=1S/C36H38ClF3N6O5/c1-50-34-20(16-41-15-19-13-21(47)14-19)9-11-28(45-34)26-8-4-7-25(31(26)37)22-5-3-6-24-23(22)10-12-27(24)44-33-32(36(38,39)40)43-29(35(46-33)51-2)17-42-18-30(48)49/h3-9,11,19,21,27,41-42,47H,10,12-18H2,1-2H3,(H,44,46)(H,48,49)/t19?,21?,27-/m0/s1.
What are the key properties of 2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid?
2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid has a molecular weight of 727.18 g/mol, XLogP of 6.03, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]acetic acid is sourced from PubChem (CID 146297110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).