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

C25H31F4N5O — CID 135277150

IUPACN-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine
SMILESCOc1cnc(NCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C25H31F4N5O/c1-16-12-18-17-6-3-4-7-20(17)33-23(18)24(34(16)15-25(27,28)29)19-13-22(32-14-21(19)35-2)31-11-10-30-9-5-8-26/h3-4,6-7,13-14,16,24,30,33H,5,8-12,15H2,1-2H3,(H,31,32)/t16-,24-/m1/s1
InChIKeyZDPAZDLUXFSIMM-VOIUYBSRSA-N
MW493.55 g/mol
LogP4.83
Rot. Bonds10

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

N-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine (PubChem CID 135277150) has the molecular formula C25H31F4N5O and a molecular weight of 493.55 g/mol. Its IUPAC name is N-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine
PubChem CID135277150
Molecular FormulaC25H31F4N5O
Molecular Weight493.55 g/mol
Exact Mass493.25
IUPAC NameN-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine
SMILESCOc1cnc(NCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C25H31F4N5O/c1-16-12-18-17-6-3-4-7-20(17)33-23(18)24(34(16)15-25(27,28)29)19-13-22(32-14-21(19)35-2)31-11-10-30-9-5-8-26/h3-4,6-7,13-14,16,24,30,33H,5,8-12,15H2,1-2H3,(H,31,32)/t16-,24-/m1/s1
InChIKeyZDPAZDLUXFSIMM-VOIUYBSRSA-N
XLogP4.83
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.83
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 N-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine (CID 135277150) is N-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine is COc1cnc(NCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F.
What is the InChIKey of N-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine?
The InChIKey is ZDPAZDLUXFSIMM-VOIUYBSRSA-N. The full InChI is InChI=1S/C25H31F4N5O/c1-16-12-18-17-6-3-4-7-20(17)33-23(18)24(34(16)15-25(27,28)29)19-13-22(32-14-21(19)35-2)31-11-10-30-9-5-8-26/h3-4,6-7,13-14,16,24,30,33H,5,8-12,15H2,1-2H3,(H,31,32)/t16-,24-/m1/s1.
What are the key properties of N-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine?
N-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 493.55 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoropropyl)-N'-[5-methoxy-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 135277150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).