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

C26H34F3N5O — CID 134199598

IUPACN'-[5-[(1R,3R)-2-(2,2-difluoropropyl)-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)N1CC(C)(F)F
InChIInChI=1S/C26H34F3N5O/c1-17-13-19-18-7-4-5-8-21(18)33-24(19)25(34(17)16-26(2,28)29)20-15-32-23(14-22(20)35-3)31-12-11-30-10-6-9-27/h4-5,7-8,14-15,17,25,30,33H,6,9-13,16H2,1-3H3,(H,31,32)/t17-,25-/m1/s1
InChIKeyJDGYJLVJYNYFCU-CRICUBBOSA-N
MW489.59 g/mol
LogP4.92
Rot. Bonds11

About N'-[5-[(1R,3R)-2-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-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 134199598) has the molecular formula C26H34F3N5O and a molecular weight of 489.59 g/mol. Its IUPAC name is N'-[5-[(1R,3R)-2-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-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 CID134199598
Molecular FormulaC26H34F3N5O
Molecular Weight489.59 g/mol
Exact Mass489.27
IUPAC NameN'-[5-[(1R,3R)-2-(2,2-difluoropropyl)-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)N1CC(C)(F)F
InChIInChI=1S/C26H34F3N5O/c1-17-13-19-18-7-4-5-8-21(18)33-24(19)25(34(17)16-26(2,28)29)20-15-32-23(14-22(20)35-3)31-12-11-30-10-6-9-27/h4-5,7-8,14-15,17,25,30,33H,6,9-13,16H2,1-3H3,(H,31,32)/t17-,25-/m1/s1
InChIKeyJDGYJLVJYNYFCU-CRICUBBOSA-N
XLogP4.92
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.92
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

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4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-benzylpyridin-2-amine
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4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-methylpyridin-2-amine
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Frequently Asked Questions

What is the IUPAC name of N'-[5-[(1R,3R)-2-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-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 134199598) is N'-[5-[(1R,3R)-2-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-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)N1CC(C)(F)F.
What is the InChIKey of N'-[5-[(1R,3R)-2-(2,2-difluoropropyl)-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 JDGYJLVJYNYFCU-CRICUBBOSA-N. The full InChI is InChI=1S/C26H34F3N5O/c1-17-13-19-18-7-4-5-8-21(18)33-24(19)25(34(17)16-26(2,28)29)20-15-32-23(14-22(20)35-3)31-12-11-30-10-6-9-27/h4-5,7-8,14-15,17,25,30,33H,6,9-13,16H2,1-3H3,(H,31,32)/t17-,25-/m1/s1.
What are the key properties of N'-[5-[(1R,3R)-2-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-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 489.59 g/mol, XLogP of 4.92, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(1R,3R)-2-(2,2-difluoropropyl)-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 134199598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).