(4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde

C33H36FN5O2S — CID 167108411

IUPAC(4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde
SMILESCCC(C)c1ccc(N2CC3CN(CC4=C(C=O)[C@H](c5cccc(F)c5C)N=C(c5nccs5)N4)CCC3C2=O)cc1
InChIInChI=1S/C33H36FN5O2S/c1-4-20(2)22-8-10-24(11-9-22)39-17-23-16-38(14-12-26(23)33(39)41)18-29-27(19-40)30(25-6-5-7-28(34)21(25)3)37-31(36-29)32-35-13-15-42-32/h5-11,13,15,19-20,23,26,30H,4,12,14,16-18H2,1-3H3,(H,36,37)/t20?,23?,26?,30-/m0/s1
InChIKeyWTFCPEKMORFJNJ-VLKBKZOGSA-N
MW585.75 g/mol
LogP5.63
Rot. Bonds8

About (4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde

(4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde (PubChem CID 167108411) has the molecular formula C33H36FN5O2S and a molecular weight of 585.75 g/mol. Its IUPAC name is (4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name(4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde
PubChem CID167108411
Molecular FormulaC33H36FN5O2S
Molecular Weight585.75 g/mol
Exact Mass585.26
IUPAC Name(4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde
SMILESCCC(C)c1ccc(N2CC3CN(CC4=C(C=O)[C@H](c5cccc(F)c5C)N=C(c5nccs5)N4)CCC3C2=O)cc1
InChIInChI=1S/C33H36FN5O2S/c1-4-20(2)22-8-10-24(11-9-22)39-17-23-16-38(14-12-26(23)33(39)41)18-29-27(19-40)30(25-6-5-7-28(34)21(25)3)37-31(36-29)32-35-13-15-42-32/h5-11,13,15,19-20,23,26,30H,4,12,14,16-18H2,1-3H3,(H,36,37)/t20?,23?,26?,30-/m0/s1
InChIKeyWTFCPEKMORFJNJ-VLKBKZOGSA-N
XLogP5.63
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde?
The IUPAC name of (4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde (CID 167108411) is (4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde.
What is the SMILES notation for (4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde?
The canonical SMILES for (4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde is CCC(C)c1ccc(N2CC3CN(CC4=C(C=O)[C@H](c5cccc(F)c5C)N=C(c5nccs5)N4)CCC3C2=O)cc1.
What is the InChIKey of (4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde?
The InChIKey is WTFCPEKMORFJNJ-VLKBKZOGSA-N. The full InChI is InChI=1S/C33H36FN5O2S/c1-4-20(2)22-8-10-24(11-9-22)39-17-23-16-38(14-12-26(23)33(39)41)18-29-27(19-40)30(25-6-5-7-28(34)21(25)3)37-31(36-29)32-35-13-15-42-32/h5-11,13,15,19-20,23,26,30H,4,12,14,16-18H2,1-3H3,(H,36,37)/t20?,23?,26?,30-/m0/s1.
What are the key properties of (4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde?
(4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde has a molecular weight of 585.75 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[[2-(4-butan-2-ylphenyl)-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde is sourced from PubChem (CID 167108411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).