N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine

C24H28F5N5 — CID 135343734

IUPACN'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2nccc(NCCNCCCF)c2F)N1CC(F)(F)F
InChIInChI=1S/C24H28F5N5/c1-15-13-17-16-5-2-3-6-18(16)33-21(17)23(34(15)14-24(27,28)29)22-20(26)19(7-10-32-22)31-12-11-30-9-4-8-25/h2-3,5-7,10,15,23,30,33H,4,8-9,11-14H2,1H3,(H,31,32)/t15-,23+/m1/s1
InChIKeyIDCGZCFISKMCSA-CMJOXMDJSA-N
MW481.51 g/mol
LogP4.96
Rot. Bonds9

About N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine

N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine (PubChem CID 135343734) has the molecular formula C24H28F5N5 and a molecular weight of 481.51 g/mol. Its IUPAC name is N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
PubChem CID135343734
Molecular FormulaC24H28F5N5
Molecular Weight481.51 g/mol
Exact Mass481.23
IUPAC NameN'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2nccc(NCCNCCCF)c2F)N1CC(F)(F)F
InChIInChI=1S/C24H28F5N5/c1-15-13-17-16-5-2-3-6-18(16)33-21(17)23(34(15)14-24(27,28)29)22-20(26)19(7-10-32-22)31-12-11-30-9-4-8-25/h2-3,5-7,10,15,23,30,33H,4,8-9,11-14H2,1H3,(H,31,32)/t15-,23+/m1/s1
InChIKeyIDCGZCFISKMCSA-CMJOXMDJSA-N
XLogP4.96
TPSA55.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.96
H-Bond Donors ≤ 53
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'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The IUPAC name of N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine (CID 135343734) is N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2nccc(NCCNCCCF)c2F)N1CC(F)(F)F.
What is the InChIKey of N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The InChIKey is IDCGZCFISKMCSA-CMJOXMDJSA-N. The full InChI is InChI=1S/C24H28F5N5/c1-15-13-17-16-5-2-3-6-18(16)33-21(17)23(34(15)14-24(27,28)29)22-20(26)19(7-10-32-22)31-12-11-30-9-4-8-25/h2-3,5-7,10,15,23,30,33H,4,8-9,11-14H2,1H3,(H,31,32)/t15-,23+/m1/s1.
What are the key properties of N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine has a molecular weight of 481.51 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine is sourced from PubChem (CID 135343734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).