N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine

C24H28F4N4O — CID 135277080

IUPACN-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2nccc(OCCNCCCF)c2F)N1CC(F)F
InChIInChI=1S/C24H28F4N4O/c1-15-13-17-16-5-2-3-6-18(16)31-22(17)24(32(15)14-20(26)27)23-21(28)19(7-10-30-23)33-12-11-29-9-4-8-25/h2-3,5-7,10,15,20,24,29,31H,4,8-9,11-14H2,1H3/t15-,24+/m1/s1
InChIKeyCENZPFDOVSYKKI-MYYSRTQBSA-N
MW464.51 g/mol
LogP4.63
Rot. Bonds10

About N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine

N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine (PubChem CID 135277080) has the molecular formula C24H28F4N4O and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine
PubChem CID135277080
Molecular FormulaC24H28F4N4O
Molecular Weight464.51 g/mol
Exact Mass464.22
IUPAC NameN-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2nccc(OCCNCCCF)c2F)N1CC(F)F
InChIInChI=1S/C24H28F4N4O/c1-15-13-17-16-5-2-3-6-18(16)31-22(17)24(32(15)14-20(26)27)23-21(28)19(7-10-30-23)33-12-11-29-9-4-8-25/h2-3,5-7,10,15,20,24,29,31H,4,8-9,11-14H2,1H3/t15-,24+/m1/s1
InChIKeyCENZPFDOVSYKKI-MYYSRTQBSA-N
XLogP4.63
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine with MolForge

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Related Compounds

3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
CID 142405363
N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
CID 134199690
3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
CID 135263219
(2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
CID 135277067
N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
CID 134192607
3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
CID 134199579
N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
CID 146208771
3-[(1R,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
CID 135263177
3-[(3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
CID 135277046
N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine
CID 134199609
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine (CID 135277080) is N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2nccc(OCCNCCCF)c2F)N1CC(F)F.
What is the InChIKey of N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine?
The InChIKey is CENZPFDOVSYKKI-MYYSRTQBSA-N. The full InChI is InChI=1S/C24H28F4N4O/c1-15-13-17-16-5-2-3-6-18(16)31-22(17)24(32(15)14-20(26)27)23-21(28)19(7-10-30-23)33-12-11-29-9-4-8-25/h2-3,5-7,10,15,20,24,29,31H,4,8-9,11-14H2,1H3/t15-,24+/m1/s1.
What are the key properties of N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine?
N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine has a molecular weight of 464.51 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 135277080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).