N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine

C26H31F5N4 — CID 134199643

IUPACN'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N(C)CCNCCCF)cc2F)N1CC(F)F
InChIInChI=1S/C26H31F5N4/c1-16-12-19-18-6-3-4-7-22(18)33-25(19)26(35(16)15-23(30)31)24-20(28)13-17(14-21(24)29)34(2)11-10-32-9-5-8-27/h3-4,6-7,13-14,16,23,26,32-33H,5,8-12,15H2,1-2H3/t16-,26-/m1/s1
InChIKeySNHSRMMGGYWRFI-AKJBCIBTSA-N
MW494.55 g/mol
LogP5.43
Rot. Bonds10

About N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine

N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine (PubChem CID 134199643) has the molecular formula C26H31F5N4 and a molecular weight of 494.55 g/mol. Its IUPAC name is N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine
PubChem CID134199643
Molecular FormulaC26H31F5N4
Molecular Weight494.55 g/mol
Exact Mass494.25
IUPAC NameN'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N(C)CCNCCCF)cc2F)N1CC(F)F
InChIInChI=1S/C26H31F5N4/c1-16-12-19-18-6-3-4-7-22(18)33-25(19)26(35(16)15-23(30)31)24-20(28)13-17(14-21(24)29)34(2)11-10-32-9-5-8-27/h3-4,6-7,13-14,16,23,26,32-33H,5,8-12,15H2,1-2H3/t16-,26-/m1/s1
InChIKeySNHSRMMGGYWRFI-AKJBCIBTSA-N
XLogP5.43
TPSA34.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine (CID 134199643) is N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N(C)CCNCCCF)cc2F)N1CC(F)F.
What is the InChIKey of N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine?
The InChIKey is SNHSRMMGGYWRFI-AKJBCIBTSA-N. The full InChI is InChI=1S/C26H31F5N4/c1-16-12-19-18-6-3-4-7-22(18)33-25(19)26(35(16)15-23(30)31)24-20(28)13-17(14-21(24)29)34(2)11-10-32-9-5-8-27/h3-4,6-7,13-14,16,23,26,32-33H,5,8-12,15H2,1-2H3/t16-,26-/m1/s1.
What are the key properties of N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine?
N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine has a molecular weight of 494.55 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-N-(3-fluoropropyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 134199643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).