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)ethane-1,2-diamine

C25H29F5N4 — CID 134199618

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)ethane-1,2-diamine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCNCCCF)cc2F)N1CC(F)F
InChIInChI=1S/C25H29F5N4/c1-15-11-18-17-5-2-3-6-21(17)33-24(18)25(34(15)14-22(29)30)23-19(27)12-16(13-20(23)28)32-10-9-31-8-4-7-26/h2-3,5-6,12-13,15,22,25,31-33H,4,7-11,14H2,1H3/t15-,25-/m1/s1
InChIKeyONUAMVHKCBWOCJ-SGANQWHYSA-N
MW480.53 g/mol
LogP5.41
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)ethane-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)ethane-1,2-diamine (PubChem CID 134199618) has the molecular formula C25H29F5N4 and a molecular weight of 480.53 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)ethane-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)ethane-1,2-diamine
PubChem CID134199618
Molecular FormulaC25H29F5N4
Molecular Weight480.53 g/mol
Exact Mass480.23
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)ethane-1,2-diamine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCNCCCF)cc2F)N1CC(F)F
InChIInChI=1S/C25H29F5N4/c1-15-11-18-17-5-2-3-6-21(17)33-24(18)25(34(15)14-22(29)30)23-19(27)12-16(13-20(23)28)32-10-9-31-8-4-7-26/h2-3,5-6,12-13,15,22,25,31-33H,4,7-11,14H2,1H3/t15-,25-/m1/s1
InChIKeyONUAMVHKCBWOCJ-SGANQWHYSA-N
XLogP5.41
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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)ethane-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)ethane-1,2-diamine (CID 134199618) 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)ethane-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)ethane-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)ethane-1,2-diamine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCNCCCF)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)ethane-1,2-diamine?
The InChIKey is ONUAMVHKCBWOCJ-SGANQWHYSA-N. The full InChI is InChI=1S/C25H29F5N4/c1-15-11-18-17-5-2-3-6-21(17)33-24(18)25(34(15)14-22(29)30)23-19(27)12-16(13-20(23)28)32-10-9-31-8-4-7-26/h2-3,5-6,12-13,15,22,25,31-33H,4,7-11,14H2,1H3/t15-,25-/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)ethane-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)ethane-1,2-diamine has a molecular weight of 480.53 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 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)ethane-1,2-diamine is sourced from PubChem (CID 134199618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).