trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde

C32H43FN6O — CID 171785522

IUPACtrans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCN(C[C@H]4CCCC[C@@H]4C=O)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C32H43FN6O/c1-22-16-27-26-10-6-7-11-28(26)36-29(27)30(39(22)21-32(2,3)33)25-17-34-31(35-18-25)38-14-12-37(13-15-38)19-23-8-4-5-9-24(23)20-40/h6-7,10-11,17-18,20,22-24,30,36H,4-5,8-9,12-16,19,21H2,1-3H3/t22-,23-,24-,30-/m1/s1
InChIKeyBCEDFKXIDREQBO-NULUGNBJSA-N
MW546.74 g/mol
LogP5.17
Rot. Bonds7

About trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde

trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde (PubChem CID 171785522) has the molecular formula C32H43FN6O and a molecular weight of 546.74 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde
PubChem CID171785522
Molecular FormulaC32H43FN6O
Molecular Weight546.74 g/mol
Exact Mass546.35
IUPAC Nametrans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCN(C[C@H]4CCCC[C@@H]4C=O)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C32H43FN6O/c1-22-16-27-26-10-6-7-11-28(26)36-29(27)30(39(22)21-32(2,3)33)25-17-34-31(35-18-25)38-14-12-37(13-15-38)19-23-8-4-5-9-24(23)20-40/h6-7,10-11,17-18,20,22-24,30,36H,4-5,8-9,12-16,19,21H2,1-3H3/t22-,23-,24-,30-/m1/s1
InChIKeyBCEDFKXIDREQBO-NULUGNBJSA-N
XLogP5.17
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde with MolForge

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Related Compounds

(1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167601842
2-(2,6-dioxopiperidin-3-yl)-6-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 171719955
3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166644
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166745
3-[6-[4-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166637
3-[(7R)-5-[[8-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170727789
3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155184454
(E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 166630318
6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine
CID 175845873
(1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 160584337
(1S,3R)-1-(5-ethoxy-3-fluoro-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427704
4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexane-1-carboxylic acid
CID 174216942

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde (CID 171785522) is trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCN(C[C@H]4CCCC[C@@H]4C=O)CC3)nc2)N1CC(C)(C)F.
What is the InChIKey of trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde?
The InChIKey is BCEDFKXIDREQBO-NULUGNBJSA-N. The full InChI is InChI=1S/C32H43FN6O/c1-22-16-27-26-10-6-7-11-28(26)36-29(27)30(39(22)21-32(2,3)33)25-17-34-31(35-18-25)38-14-12-37(13-15-38)19-23-8-4-5-9-24(23)20-40/h6-7,10-11,17-18,20,22-24,30,36H,4-5,8-9,12-16,19,21H2,1-3H3/t22-,23-,24-,30-/m1/s1.
What are the key properties of trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde?
trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde has a molecular weight of 546.74 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 171785522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).