tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C31H33FN6O3 — CID 150712144

IUPACtert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccccc3F)n2)CC1
InChIInChI=1S/C31H33FN6O3/c1-31(2,3)41-30(40)37-13-10-24(11-14-37)35-29-34-12-8-26(36-29)22-16-21-9-15-38(28(21)23(17-22)19-33)27(39)18-20-6-4-5-7-25(20)32/h4-8,12,16-17,24H,9-11,13-15,18H2,1-3H3,(H,34,35,36)
InChIKeyJOCRXELFODAKJC-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.10
Rot. Bonds5

About tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 150712144) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID150712144
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC Nametert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccccc3F)n2)CC1
InChIInChI=1S/C31H33FN6O3/c1-31(2,3)41-30(40)37-13-10-24(11-14-37)35-29-34-12-8-26(36-29)22-16-21-9-15-38(28(21)23(17-22)19-33)27(39)18-20-6-4-5-7-25(20)32/h4-8,12,16-17,24H,9-11,13-15,18H2,1-3H3,(H,34,35,36)
InChIKeyJOCRXELFODAKJC-UHFFFAOYSA-N
XLogP5.10
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
CID 130204078
1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
CID 130204642
4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide
CID 130204524
N-[4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 175097377
(Z)-3-(cyanoamino)-N'-[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]prop-2-enimidamide
CID 145343896
1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
CID 130204511
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
2-(2-chlorophenyl)-1-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 138514289
tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 150935216
tert-butyl 4-[[4-[[(3S,3aR,6S,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 126646203
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl 4-[[4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-1-ium-4-ylpyrimidin-2-amine;chloride
CID 161037088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 150712144) is tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccccc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is JOCRXELFODAKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-31(2,3)41-30(40)37-13-10-24(11-14-37)35-29-34-12-8-26(36-29)22-16-21-9-15-38(28(21)23(17-22)19-33)27(39)18-20-6-4-5-7-25(20)32/h4-8,12,16-17,24H,9-11,13-15,18H2,1-3H3,(H,34,35,36).
What are the key properties of tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 150712144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).