1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone

C23H22F3N7O3 — CID 71699249

IUPAC1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(-c2ccnc(Nc3ccc4[nH]cc(C(=O)C(F)(F)F)c4c3)n2)cc1CN1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C23H22F3N7O3/c1-12-13(8-32-10-18(34)19(35)11-32)9-33(31-12)20-4-5-27-22(30-20)29-14-2-3-17-15(6-14)16(7-28-17)21(36)23(24,25)26/h2-7,9,18-19,28,34-35H,8,10-11H2,1H3,(H,27,29,30)/t18-,19-/m0/s1
InChIKeyBOAWZTDHVMBMEN-OALUTQOASA-N
MW501.47 g/mol
LogP2.48
Rot. Bonds6

About 1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone

1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 71699249) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID71699249
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Name1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(-c2ccnc(Nc3ccc4[nH]cc(C(=O)C(F)(F)F)c4c3)n2)cc1CN1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C23H22F3N7O3/c1-12-13(8-32-10-18(34)19(35)11-32)9-33(31-12)20-4-5-27-22(30-20)29-14-2-3-17-15(6-14)16(7-28-17)21(36)23(24,25)26/h2-7,9,18-19,28,34-35H,8,10-11H2,1H3,(H,27,29,30)/t18-,19-/m0/s1
InChIKeyBOAWZTDHVMBMEN-OALUTQOASA-N
XLogP2.48
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone
CID 71699421
1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone
CID 134279768
cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]methanone
CID 71698401
[1-[[3-methyl-1-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-yl] 2,2-dimethylpropanoate
CID 86698995
(3R)-1-[[1-(2-anilinopyrimidin-4-yl)-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 122192139
1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol
CID 78153215
ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate
CID 118027502
cyclopropyl-[5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-propan-2-ylindol-3-yl]methanone
CID 118022996
5-(hydroxymethyl)-1-[[3-methyl-1-[2-[(1-methyl-3-methylsulfonylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 123140981
2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde
CID 123231285
2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone
CID 144835839
5-[[4-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-propan-2-ylindole-3-carbaldehyde
CID 174990076

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone (CID 71699249) is 1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone is Cc1nn(-c2ccnc(Nc3ccc4[nH]cc(C(=O)C(F)(F)F)c4c3)n2)cc1CN1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is BOAWZTDHVMBMEN-OALUTQOASA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-12-13(8-32-10-18(34)19(35)11-32)9-33(31-12)20-4-5-27-22(30-20)29-14-2-3-17-15(6-14)16(7-28-17)21(36)23(24,25)26/h2-7,9,18-19,28,34-35H,8,10-11H2,1H3,(H,27,29,30)/t18-,19-/m0/s1.
What are the key properties of 1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone?
1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 501.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 71699249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).