tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate

C24H31FN4O3 — CID 167799155

IUPACtert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
SMILESCn1cc(C2CN(C(=O)C3Cc4c(F)cccc4N3C(=O)OC(C)(C)C)CC2(C)C)cn1
InChIInChI=1S/C24H31FN4O3/c1-23(2,3)32-22(31)29-19-9-7-8-18(25)16(19)10-20(29)21(30)28-13-17(24(4,5)14-28)15-11-26-27(6)12-15/h7-9,11-12,17,20H,10,13-14H2,1-6H3
InChIKeyBTDJGOMPCQLFAJ-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate (PubChem CID 167799155) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
PubChem CID167799155
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Nametert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
SMILESCn1cc(C2CN(C(=O)C3Cc4c(F)cccc4N3C(=O)OC(C)(C)C)CC2(C)C)cn1
InChIInChI=1S/C24H31FN4O3/c1-23(2,3)32-22(31)29-19-9-7-8-18(25)16(19)10-20(29)21(30)28-13-17(24(4,5)14-28)15-11-26-27(6)12-15/h7-9,11-12,17,20H,10,13-14H2,1-6H3
InChIKeyBTDJGOMPCQLFAJ-UHFFFAOYSA-N
XLogP3.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate
CID 167973544
tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate
CID 167848474
cyclopropylmethyl 3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxylate
CID 167879364
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 167838500
N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407340
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
CID 167815112
tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 166561621
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone
CID 154802217
tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 134498578
(6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 138039211
6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 165448454
tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate
CID 162376374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate (CID 167799155) is tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate is Cn1cc(C2CN(C(=O)C3Cc4c(F)cccc4N3C(=O)OC(C)(C)C)CC2(C)C)cn1.
What is the InChIKey of tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate?
The InChIKey is BTDJGOMPCQLFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-23(2,3)32-22(31)29-19-9-7-8-18(25)16(19)10-20(29)21(30)28-13-17(24(4,5)14-28)15-11-26-27(6)12-15/h7-9,11-12,17,20H,10,13-14H2,1-6H3.
What are the key properties of tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 167799155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).