N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine

C27H35F2N5O2 — CID 134199622

IUPACN'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIInChI=1S/C27H35F2N5O2/c1-18-12-20-19-6-3-4-7-22(19)33-25(20)26(34(18)15-27(29)16-36-17-27)21-14-32-24(13-23(21)35-2)31-11-10-30-9-5-8-28/h3-4,6-7,13-14,18,26,30,33H,5,8-12,15-17H2,1-2H3,(H,31,32)/t18-,26-/m1/s1
InChIKeyGDQUUSCQBRJICQ-WXTAPIANSA-N
MW499.61 g/mol
LogP4.01
Rot. Bonds11

About N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine

N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine (PubChem CID 134199622) has the molecular formula C27H35F2N5O2 and a molecular weight of 499.61 g/mol. Its IUPAC name is N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
PubChem CID134199622
Molecular FormulaC27H35F2N5O2
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC NameN'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIInChI=1S/C27H35F2N5O2/c1-18-12-20-19-6-3-4-7-22(19)33-25(20)26(34(18)15-27(29)16-36-17-27)21-14-32-24(13-23(21)35-2)31-11-10-30-9-5-8-28/h3-4,6-7,13-14,18,26,30,33H,5,8-12,15-17H2,1-2H3,(H,31,32)/t18-,26-/m1/s1
InChIKeyGDQUUSCQBRJICQ-WXTAPIANSA-N
XLogP4.01
TPSA74.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.01
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'}

Analyze N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine with MolForge

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Related Compounds

Rwj-68354
CID 9819053
4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-ethylpyridin-2-amine
CID 23646992
4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-methylpyridin-2-amine
CID 23646991
N',N'-diethyl-N-(8-methoxy-4-methyl-5H-pyrido[4,3-b]indol-1-yl)propane-1,3-diamine
CID 197233
2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-phenyl-1H-imidazo[4,5-b]pyridine
CID 10149857
N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine
CID 10276619
5-Methoxy-3-{4-[2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-1H-indole
CID 10788182
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355
[2-(6-methoxy-1H-indol-3-yl)-ethyl]-[2-methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-yl]-amine
CID 53317887
2-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 117770823
US10149839, Example 7
CID 134199578
US10149839, Example 65
CID 134199594

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The IUPAC name of N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine (CID 134199622) is N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine is COc1cc(NCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1.
What is the InChIKey of N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
The InChIKey is GDQUUSCQBRJICQ-WXTAPIANSA-N. The full InChI is InChI=1S/C27H35F2N5O2/c1-18-12-20-19-6-3-4-7-22(19)33-25(20)26(34(18)15-27(29)16-36-17-27)21-14-32-24(13-23(21)35-2)31-11-10-30-9-5-8-28/h3-4,6-7,13-14,18,26,30,33H,5,8-12,15-17H2,1-2H3,(H,31,32)/t18-,26-/m1/s1.
What are the key properties of N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine?
N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine has a molecular weight of 499.61 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine is sourced from PubChem (CID 134199622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).