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

C25H31F4N5 — CID 135277118

IUPACN-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine
SMILESCc1c(NCCNCCCF)ccnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C25H31F4N5/c1-16-14-19-18-6-3-4-7-21(18)33-23(19)24(34(16)15-25(27,28)29)22-17(2)20(8-11-32-22)31-13-12-30-10-5-9-26/h3-4,6-8,11,16,24,30,33H,5,9-10,12-15H2,1-2H3,(H,31,32)/t16-,24-/m1/s1
InChIKeyBBPLJPNQLSLHBR-VOIUYBSRSA-N
MW477.55 g/mol
LogP5.13
Rot. Bonds9

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

N-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine (PubChem CID 135277118) has the molecular formula C25H31F4N5 and a molecular weight of 477.55 g/mol. Its IUPAC name is N-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine
PubChem CID135277118
Molecular FormulaC25H31F4N5
Molecular Weight477.55 g/mol
Exact Mass477.25
IUPAC NameN-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine
SMILESCc1c(NCCNCCCF)ccnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C25H31F4N5/c1-16-14-19-18-6-3-4-7-21(18)33-23(19)24(34(16)15-25(27,28)29)22-17(2)20(8-11-32-22)31-13-12-30-10-5-9-26/h3-4,6-8,11,16,24,30,33H,5,9-10,12-15H2,1-2H3,(H,31,32)/t16-,24-/m1/s1
InChIKeyBBPLJPNQLSLHBR-VOIUYBSRSA-N
XLogP5.13
TPSA55.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine (CID 135277118) is N-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine is Cc1c(NCCNCCCF)ccnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F.
What is the InChIKey of N-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine?
The InChIKey is BBPLJPNQLSLHBR-VOIUYBSRSA-N. The full InChI is InChI=1S/C25H31F4N5/c1-16-14-19-18-6-3-4-7-21(18)33-23(19)24(34(16)15-25(27,28)29)22-17(2)20(8-11-32-22)31-13-12-30-10-5-9-26/h3-4,6-8,11,16,24,30,33H,5,9-10,12-15H2,1-2H3,(H,31,32)/t16-,24-/m1/s1.
What are the key properties of N-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine?
N-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine has a molecular weight of 477.55 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoropropyl)-N'-[3-methyl-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 135277118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).