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

C26H33F3N4O2 — CID 135263455

IUPAC2,2-difluoro-3-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCc1c(OCCNCCCF)ccnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C26H33F3N4O2/c1-17-14-20-19-6-3-4-7-21(19)32-24(20)25(33(17)15-26(28,29)16-34)23-18(2)22(8-11-31-23)35-13-12-30-10-5-9-27/h3-4,6-8,11,17,25,30,32,34H,5,9-10,12-16H2,1-2H3/t17-,25-/m1/s1
InChIKeyAECNYUDGYFTMJZ-CRICUBBOSA-N
MW490.57 g/mol
LogP4.16
Rot. Bonds11

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

2,2-difluoro-3-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 135263455) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-pyridinyl]-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-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
PubChem CID135263455
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name2,2-difluoro-3-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCc1c(OCCNCCCF)ccnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C26H33F3N4O2/c1-17-14-20-19-6-3-4-7-21(19)32-24(20)25(33(17)15-26(28,29)16-34)23-18(2)22(8-11-31-23)35-13-12-30-10-5-9-27/h3-4,6-8,11,17,25,30,32,34H,5,9-10,12-16H2,1-2H3/t17-,25-/m1/s1
InChIKeyAECNYUDGYFTMJZ-CRICUBBOSA-N
XLogP4.16
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.16
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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Related Compounds

US10221173, Example 45
CID 135277061
(2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid
CID 135343717
(1S)-2-(1H-Indol-3-YL)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-YL}oxy)methyl]ethylamine
CID 6914613
(1S)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-YL-[1,7]naphtyridin-5-yloxy)-ehylamine
CID 6914614
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
3-[(2R)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10150362
3-[(2S)-2-amino-3-({5-[2-(pyridin-4-yl)ethynyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10237197
3-[(2S)-2-amino-3-{[5-(pyridin-4-yl)pyridin-3-yl]oxy}propyl]-1H-indole
CID 20744784
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 12d
CID 24865437
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 12c
CID 24865614
1-[4-(diphenylmethyl)piperazin-1-yl]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3858663
3-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-1H-indole
CID 3504099

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-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-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 135263455) is 2,2-difluoro-3-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-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-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-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-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is Cc1c(OCCNCCCF)ccnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The InChIKey is AECNYUDGYFTMJZ-CRICUBBOSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-17-14-20-19-6-3-4-7-21(19)32-24(20)25(33(17)15-26(28,29)16-34)23-18(2)22(8-11-31-23)35-13-12-30-10-5-9-27/h3-4,6-8,11,17,25,30,32,34H,5,9-10,12-16H2,1-2H3/t17-,25-/m1/s1.
What are the key properties of 2,2-difluoro-3-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
2,2-difluoro-3-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 490.57 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1S,3R)-1-[4-[2-(3-fluoropropylamino)ethoxy]-3-methyl-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 135263455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).