(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine

C32H42F5N3 — CID 170959891

IUPAC(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine
SMILESC=CC1=Cc2[nH]c3c(c2CC1)C[C@@H](C)N(CC(C)(F)F)C3c1c(F)cc(C)cc1F.CC1CCN(CCCF)C1
InChIInChI=1S/C24H26F4N2.C8H16FN/c1-5-15-6-7-16-17-10-14(3)30(12-24(4,27)28)23(22(17)29-20(16)11-15)21-18(25)8-13(2)9-19(21)26;1-8-3-6-10(7-8)5-2-4-9/h5,8-9,11,14,23,29H,1,6-7,10,12H2,2-4H3;8H,2-7H2,1H3/t14-,23?;/m1./s1
InChIKeyHEZGDFCOUKAAQK-QMXUPHEDSA-N
MW563.70 g/mol
LogP7.80
Rot. Bonds7

About (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine

(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine (PubChem CID 170959891) has the molecular formula C32H42F5N3 and a molecular weight of 563.70 g/mol. Its IUPAC name is (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine
PubChem CID170959891
Molecular FormulaC32H42F5N3
Molecular Weight563.70 g/mol
Exact Mass563.33
IUPAC Name(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine
SMILESC=CC1=Cc2[nH]c3c(c2CC1)C[C@@H](C)N(CC(C)(F)F)C3c1c(F)cc(C)cc1F.CC1CCN(CCCF)C1
InChIInChI=1S/C24H26F4N2.C8H16FN/c1-5-15-6-7-16-17-10-14(3)30(12-24(4,27)28)23(22(17)29-20(16)11-15)21-18(25)8-13(2)9-19(21)26;1-8-3-6-10(7-8)5-2-4-9/h5,8-9,11,14,23,29H,1,6-7,10,12H2,2-4H3;8H,2-7H2,1H3/t14-,23?;/m1./s1
InChIKeyHEZGDFCOUKAAQK-QMXUPHEDSA-N
XLogP7.80
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine with MolForge

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Related Compounds

(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole
CID 170959892
(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170959915
(3S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 166849370
methyl 1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate
CID 170959911
(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410728
N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 134544786
N-[3,5-difluoro-4-[(1R,3R)-7-iodo-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 166473235
N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 167432791
(2S)-3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121425644
3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121410816
(3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 175042907
(3S)-N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydroimidazo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 167431762

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine?
The IUPAC name of (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine (CID 170959891) is (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine.
What is the SMILES notation for (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine?
The canonical SMILES for (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine is C=CC1=Cc2[nH]c3c(c2CC1)C[C@@H](C)N(CC(C)(F)F)C3c1c(F)cc(C)cc1F.CC1CCN(CCCF)C1.
What is the InChIKey of (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine?
The InChIKey is HEZGDFCOUKAAQK-QMXUPHEDSA-N. The full InChI is InChI=1S/C24H26F4N2.C8H16FN/c1-5-15-6-7-16-17-10-14(3)30(12-24(4,27)28)23(22(17)29-20(16)11-15)21-18(25)8-13(2)9-19(21)26;1-8-3-6-10(7-8)5-2-4-9/h5,8-9,11,14,23,29H,1,6-7,10,12H2,2-4H3;8H,2-7H2,1H3/t14-,23?;/m1./s1.
What are the key properties of (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine?
(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine has a molecular weight of 563.70 g/mol, XLogP of 7.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole;1-(3-fluoropropyl)-3-methylpyrrolidine is sourced from PubChem (CID 170959891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).