tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate

C27H37FN4O2 — CID 169209549

IUPACtert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CCF)C[C@H]1c1cnn(C)c1
InChIInChI=1S/C27H37FN4O2/c1-18-13-19(2)25-22(8-11-32(25)26(33)34-27(3,4)5)23(18)14-20-7-10-31(12-9-28)17-24(20)21-15-29-30(6)16-21/h8,11,13,15-16,20,24H,7,9-10,12,14,17H2,1-6H3/t20-,24+/m0/s1
InChIKeyOLRCNKWADNGEPH-GBXCKJPGSA-N
MW468.62 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate

tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate (PubChem CID 169209549) has the molecular formula C27H37FN4O2 and a molecular weight of 468.62 g/mol. Its IUPAC name is tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate
PubChem CID169209549
Molecular FormulaC27H37FN4O2
Molecular Weight468.62 g/mol
Exact Mass468.29
IUPAC Nametert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CCF)C[C@H]1c1cnn(C)c1
InChIInChI=1S/C27H37FN4O2/c1-18-13-19(2)25-22(8-11-32(25)26(33)34-27(3,4)5)23(18)14-20-7-10-31(12-9-28)17-24(20)21-15-29-30(6)16-21/h8,11,13,15-16,20,24H,7,9-10,12,14,17H2,1-6H3/t20-,24+/m0/s1
InChIKeyOLRCNKWADNGEPH-GBXCKJPGSA-N
XLogP5.39
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate with MolForge

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Related Compounds

1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
3-{4-[4-(1-Methyl-1H-pyrazol-4-yl)-phenyl]-isoquinolin-6-yl}-oxazolidin-2-one
CID 118660893
3-(1-Methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)-1-pyridin-4-ylindole
CID 71508682
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)indole
CID 71508683
3-(1-Methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-1-pyridin-4-ylindole
CID 71508684
US11787780, Example 191
CID 166917305
US11787780, Example 190
CID 166917310
Tert-butyl 4-[[[6-(4-fluorophenyl)-1-(3-pyrrolidin-1-ylpropyl)indazol-4-yl]amino]methyl]piperidine-1-carboxylate
CID 169095356
US10640498, Example 62
CID 130356704
US10023570, Example 290
CID 124200006
US10023570, Example 300
CID 124200008

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate (CID 169209549) is tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate is Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CCF)C[C@H]1c1cnn(C)c1.
What is the InChIKey of tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The InChIKey is OLRCNKWADNGEPH-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H37FN4O2/c1-18-13-19(2)25-22(8-11-32(25)26(33)34-27(3,4)5)23(18)14-20-7-10-31(12-9-28)17-24(20)21-15-29-30(6)16-21/h8,11,13,15-16,20,24H,7,9-10,12,14,17H2,1-6H3/t20-,24+/m0/s1.
What are the key properties of tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3R,4R)-1-(2-fluoroethyl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate is sourced from PubChem (CID 169209549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).