(1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H30F5N3 — CID 166628103

IUPAC(1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(F)(F)CC3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H30F5N3/c1-16-12-19-18-6-4-5-7-22(18)33-24(19)25(35(16)15-26(2,3)30)23-20(28)13-17(14-21(23)29)34-10-8-27(31,32)9-11-34/h4-7,13-14,16,25,33H,8-12,15H2,1-3H3/t16-,25-/m1/s1
InChIKeyOKXWJFWWRKAVIK-PUAOIOHZSA-N
MW491.55 g/mol
LogP6.77
Rot. Bonds4

About (1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 166628103) has the molecular formula C27H30F5N3 and a molecular weight of 491.55 g/mol. Its IUPAC name is (1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID166628103
Molecular FormulaC27H30F5N3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Name(1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(F)(F)CC3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H30F5N3/c1-16-12-19-18-6-4-5-7-22(18)33-24(19)25(35(16)15-26(2,3)30)23-20(28)13-17(14-21(23)29)34-10-8-27(31,32)9-11-34/h4-7,13-14,16,25,33H,8-12,15H2,1-3H3/t16-,25-/m1/s1
InChIKeyOKXWJFWWRKAVIK-PUAOIOHZSA-N
XLogP6.77
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 166628103) is (1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(F)(F)CC3)cc2F)N1CC(C)(C)F.
What is the InChIKey of (1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is OKXWJFWWRKAVIK-PUAOIOHZSA-N. The full InChI is InChI=1S/C27H30F5N3/c1-16-12-19-18-6-4-5-7-22(18)33-24(19)25(35(16)15-26(2,3)30)23-20(28)13-17(14-21(23)29)34-10-8-27(31,32)9-11-34/h4-7,13-14,16,25,33H,8-12,15H2,1-3H3/t16-,25-/m1/s1.
What are the key properties of (1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 491.55 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 166628103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).