tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate

C27H30FN5O3 — CID 130356704

IUPACtert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)N2CCc3cc(-c4ccnn4Cc4ccccn4)ccc32)C1
InChIInChI=1S/C27H30FN5O3/c1-26(2,3)36-25(35)31-15-11-27(28,18-31)24(34)32-14-10-20-16-19(7-8-22(20)32)23-9-13-30-33(23)17-21-6-4-5-12-29-21/h4-9,12-13,16H,10-11,14-15,17-18H2,1-3H3
InChIKeyCHQARLRBWJKLNP-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 130356704) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID130356704
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Nametert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)N2CCc3cc(-c4ccnn4Cc4ccccn4)ccc32)C1
InChIInChI=1S/C27H30FN5O3/c1-26(2,3)36-25(35)31-15-11-27(28,18-31)24(34)32-14-10-20-16-19(7-8-22(20)32)23-9-13-30-33(23)17-21-6-4-5-12-29-21/h4-9,12-13,16H,10-11,14-15,17-18H2,1-3H3
InChIKeyCHQARLRBWJKLNP-UHFFFAOYSA-N
XLogP4.23
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-Methylpyrazol-4-yl)phenyl]-8-[(3-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 72204743
1-[1-[(3-methylpyridin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533186
US10640498, Example 36
CID 130345172
US10640498, Example 39
CID 130345359
N-[[(5S)-3-(3-fluoro-4-pyrazolo[1,5-a]pyridin-6-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68374658
US10640498, Example 58
CID 130345237
US10640498, Example 35
CID 130345254
US10640498, Example 59
CID 130345282
US10640498, Example 63
CID 130356636
US10023570, Example 290
CID 124200006
tert-butyl 2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 137351731
2-methyl-1-{3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl}-1H-indole
CID 46996733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate (CID 130356704) is tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(C(=O)N2CCc3cc(-c4ccnn4Cc4ccccn4)ccc32)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is CHQARLRBWJKLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-26(2,3)36-25(35)31-15-11-27(28,18-31)24(34)32-14-10-20-16-19(7-8-22(20)32)23-9-13-30-33(23)17-21-6-4-5-12-29-21/h4-9,12-13,16H,10-11,14-15,17-18H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[5-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130356704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).