3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C26H31F5N4O2 — CID 135267369

IUPAC3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESCc1ccc2[nH]c3c(c2c1)C[C@@H](C)N(CC(F)(F)CO)[C@@H]3c1c(F)cnc(OCCNCCCF)c1F
InChIInChI=1S/C26H31F5N4O2/c1-15-4-5-20-17(10-15)18-11-16(2)35(13-26(30,31)14-36)24(23(18)34-20)21-19(28)12-33-25(22(21)29)37-9-8-32-7-3-6-27/h4-5,10,12,16,24,32,34,36H,3,6-9,11,13-14H2,1-2H3/t16-,24-/m1/s1
InChIKeyOTBYGSVELWVBBB-VOIUYBSRSA-N
MW526.55 g/mol
LogP4.44
Rot. Bonds11

About 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 135267369) has the molecular formula C26H31F5N4O2 and a molecular weight of 526.55 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID135267369
Molecular FormulaC26H31F5N4O2
Molecular Weight526.55 g/mol
Exact Mass526.24
IUPAC Name3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESCc1ccc2[nH]c3c(c2c1)C[C@@H](C)N(CC(F)(F)CO)[C@@H]3c1c(F)cnc(OCCNCCCF)c1F
InChIInChI=1S/C26H31F5N4O2/c1-15-4-5-20-17(10-15)18-11-16(2)35(13-26(30,31)14-36)24(23(18)34-20)21-19(28)12-33-25(22(21)29)37-9-8-32-7-3-6-27/h4-5,10,12,16,24,32,34,36H,3,6-9,11,13-14H2,1-2H3/t16-,24-/m1/s1
InChIKeyOTBYGSVELWVBBB-VOIUYBSRSA-N
XLogP4.44
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.44
H-Bond Donors ≤ 53
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 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 135267369) is 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is Cc1ccc2[nH]c3c(c2c1)C[C@@H](C)N(CC(F)(F)CO)[C@@H]3c1c(F)cnc(OCCNCCCF)c1F.
What is the InChIKey of 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is OTBYGSVELWVBBB-VOIUYBSRSA-N. The full InChI is InChI=1S/C26H31F5N4O2/c1-15-4-5-20-17(10-15)18-11-16(2)35(13-26(30,31)14-36)24(23(18)34-20)21-19(28)12-33-25(22(21)29)37-9-8-32-7-3-6-27/h4-5,10,12,16,24,32,34,36H,3,6-9,11,13-14H2,1-2H3/t16-,24-/m1/s1.
What are the key properties of 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 526.55 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3,6-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 135267369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).