N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine

C23H28F3N5O — CID 134199706

IUPACN-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OCCNCCCF)cn2)N1CC(F)F
InChIInChI=1S/C23H28F3N5O/c1-15-11-17-16-5-2-3-6-18(16)30-22(17)23(31(15)14-20(25)26)19-12-29-21(13-28-19)32-10-9-27-8-4-7-24/h2-3,5-6,12-13,15,20,23,27,30H,4,7-11,14H2,1H3/t15-,23-/m1/s1
InChIKeyGLAVBHZOPWIOCU-IQMFZBJNSA-N
MW447.51 g/mol
LogP3.89
Rot. Bonds10

About N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine

N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine (PubChem CID 134199706) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine
PubChem CID134199706
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC NameN-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OCCNCCCF)cn2)N1CC(F)F
InChIInChI=1S/C23H28F3N5O/c1-15-11-17-16-5-2-3-6-18(16)30-22(17)23(31(15)14-20(25)26)19-12-29-21(13-28-19)32-10-9-27-8-4-7-24/h2-3,5-6,12-13,15,20,23,27,30H,4,7-11,14H2,1H3/t15-,23-/m1/s1
InChIKeyGLAVBHZOPWIOCU-IQMFZBJNSA-N
XLogP3.89
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine (CID 134199706) is N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OCCNCCCF)cn2)N1CC(F)F.
What is the InChIKey of N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine?
The InChIKey is GLAVBHZOPWIOCU-IQMFZBJNSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-15-11-17-16-5-2-3-6-18(16)30-22(17)23(31(15)14-20(25)26)19-12-29-21(13-28-19)32-10-9-27-8-4-7-24/h2-3,5-6,12-13,15,20,23,27,30H,4,7-11,14H2,1H3/t15-,23-/m1/s1.
What are the key properties of N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine?
N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine has a molecular weight of 447.51 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]oxyethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 134199706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).