2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

C26H34F3N5O2 — CID 134199594

IUPAC2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCOc1cc(NCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C26H34F3N5O2/c1-17-12-19-18-6-3-4-7-21(18)33-24(19)25(34(17)15-26(28,29)16-35)20-14-32-23(13-22(20)36-2)31-11-10-30-9-5-8-27/h3-4,6-7,13-14,17,25,30,33,35H,5,8-12,15-16H2,1-2H3,(H,31,32)/t17-,25-/m1/s1
InChIKeyJZPNHIVVQQJGAU-CRICUBBOSA-N
MW505.59 g/mol
LogP3.90
Rot. Bonds12

About 2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 134199594) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
PubChem CID134199594
Molecular FormulaC26H34F3N5O2
Molecular Weight505.59 g/mol
Exact Mass505.27
IUPAC Name2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCOc1cc(NCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C26H34F3N5O2/c1-17-12-19-18-6-3-4-7-21(18)33-24(19)25(34(17)15-26(28,29)16-35)20-14-32-23(13-22(20)36-2)31-11-10-30-9-5-8-27/h3-4,6-7,13-14,17,25,30,33,35H,5,8-12,15-16H2,1-2H3,(H,31,32)/t17-,25-/m1/s1
InChIKeyJZPNHIVVQQJGAU-CRICUBBOSA-N
XLogP3.90
TPSA85.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.90
H-Bond Donors ≤ 54
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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Related Compounds

4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-ethylpyridin-2-amine
CID 23646992
5-Methoxy-3-{4-[2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-1H-indole
CID 10788182
CID 60026787
CID 60026787
2-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 117770823
US10149839, Example 68
CID 134199598
US10149839, Example 66
CID 134199622
US10149839, Example 64
CID 134199646
US10149839, Example 76
CID 134199651
US10149839, Example 78(NT
CID 134199675
US10149839, Example 67
CID 134199690
US10221173, Example 96
CID 135263455
US10221173, Example 115
CID 135263508

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 134199594) is 2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-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-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is COc1cc(NCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The InChIKey is JZPNHIVVQQJGAU-CRICUBBOSA-N. The full InChI is InChI=1S/C26H34F3N5O2/c1-17-12-19-18-6-3-4-7-21(18)33-24(19)25(34(17)15-26(28,29)16-35)20-14-32-23(13-22(20)36-2)31-11-10-30-9-5-8-27/h3-4,6-7,13-14,17,25,30,33,35H,5,8-12,15-16H2,1-2H3,(H,31,32)/t17-,25-/m1/s1.
What are the key properties of 2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 505.59 g/mol, XLogP of 3.90, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1R,3R)-1-[6-[2-(3-fluoropropylamino)ethylamino]-4-methoxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 134199594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).