3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride

C30H33F3N4O — CID 164561317

IUPAC3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CCN(CCCF)C3)cc2F)N1C1=C=C(C#N)C1.F.[H][H]
InChIInChI=1S/C30H30F2N4O.FH.H2/c1-19-13-26-24-5-2-3-6-28(24)34-29(26)30(36(19)21-14-20(15-21)17-33)25-8-7-22(16-27(25)32)37-23-9-12-35(18-23)11-4-10-31;;/h2-3,5-8,16,19,23,30,34H,4,9-14,18H2,1H3;2*1H/t19-,23?,30-;;/m1../s1
InChIKeyMYWYWGIMHCYLFO-GIUOUEGWSA-N
MW522.62 g/mol
LogP6.19
Rot. Bonds7

About 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride

3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride (PubChem CID 164561317) has the molecular formula C30H33F3N4O and a molecular weight of 522.62 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride.

Molecular Properties

Compound Name3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride
PubChem CID164561317
Molecular FormulaC30H33F3N4O
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CCN(CCCF)C3)cc2F)N1C1=C=C(C#N)C1.F.[H][H]
InChIInChI=1S/C30H30F2N4O.FH.H2/c1-19-13-26-24-5-2-3-6-28(24)34-29(26)30(36(19)21-14-20(15-21)17-33)25-8-7-22(16-27(25)32)37-23-9-12-35(18-23)11-4-10-31;;/h2-3,5-8,16,19,23,30,34H,4,9-14,18H2,1H3;2*1H/t19-,23?,30-;;/m1../s1
InChIKeyMYWYWGIMHCYLFO-GIUOUEGWSA-N
XLogP6.19
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride with MolForge

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Related Compounds

3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile
CID 164561318
4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile
CID 167072701
(3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile
CID 167072895
(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410521
3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 164775231
3-[(1S,3S)-1-[2,6-difluoro-4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide;sulfane
CID 165110896
(1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410862
(1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170950777
(1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164855396
(1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167072744
(3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 155475417
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride?
The IUPAC name of 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride (CID 164561317) is 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride.
What is the SMILES notation for 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride?
The canonical SMILES for 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CCN(CCCF)C3)cc2F)N1C1=C=C(C#N)C1.F.[H][H].
What is the InChIKey of 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride?
The InChIKey is MYWYWGIMHCYLFO-GIUOUEGWSA-N. The full InChI is InChI=1S/C30H30F2N4O.FH.H2/c1-19-13-26-24-5-2-3-6-28(24)34-29(26)30(36(19)21-14-20(15-21)17-33)25-8-7-22(16-27(25)32)37-23-9-12-35(18-23)11-4-10-31;;/h2-3,5-8,16,19,23,30,34H,4,9-14,18H2,1H3;2*1H/t19-,23?,30-;;/m1../s1.
What are the key properties of 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride?
3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride has a molecular weight of 522.62 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride is sourced from PubChem (CID 164561317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).