2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

C24H30F3N5O2 — CID 134199704

IUPAC2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OCCNCCCF)cn2)N1CC(F)(F)CO
InChIInChI=1S/C24H30F3N5O2/c1-16-11-18-17-5-2-3-6-19(17)31-22(18)23(32(16)14-24(26,27)15-33)20-12-30-21(13-29-20)34-10-9-28-8-4-7-25/h2-3,5-6,12-13,16,23,28,31,33H,4,7-11,14-15H2,1H3/t16-,23-/m1/s1
InChIKeyYPRUDQFJRYVVKJ-WAIKUNEKSA-N
MW477.53 g/mol
LogP3.25
Rot. Bonds11

About 2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 134199704) has the molecular formula C24H30F3N5O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
PubChem CID134199704
Molecular FormulaC24H30F3N5O2
Molecular Weight477.53 g/mol
Exact Mass477.24
IUPAC Name2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OCCNCCCF)cn2)N1CC(F)(F)CO
InChIInChI=1S/C24H30F3N5O2/c1-16-11-18-17-5-2-3-6-19(17)31-22(18)23(32(16)14-24(26,27)15-33)20-12-30-21(13-29-20)34-10-9-28-8-4-7-25/h2-3,5-6,12-13,16,23,28,31,33H,4,7-11,14-15H2,1H3/t16-,23-/m1/s1
InChIKeyYPRUDQFJRYVVKJ-WAIKUNEKSA-N
XLogP3.25
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 134199704) is 2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OCCNCCCF)cn2)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The InChIKey is YPRUDQFJRYVVKJ-WAIKUNEKSA-N. The full InChI is InChI=1S/C24H30F3N5O2/c1-16-11-18-17-5-2-3-6-19(17)31-22(18)23(32(16)14-24(26,27)15-33)20-12-30-21(13-29-20)34-10-9-28-8-4-7-25/h2-3,5-6,12-13,16,23,28,31,33H,4,7-11,14-15H2,1H3/t16-,23-/m1/s1.
What are the key properties of 2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 477.53 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1S,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]pyrazin-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 134199704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).