tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate

C25H29FN4O2 — CID 155432801

IUPACtert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1C1CC1
InChIInChI=1S/C25H29FN4O2/c1-25(2,3)32-24(31)28-21-12-13-29(23(21)16-4-5-16)20-10-11-22-17(14-20)15-27-30(22)19-8-6-18(26)7-9-19/h6-11,14-16,21,23H,4-5,12-13H2,1-3H3,(H,28,31)/t21-,23?/m0/s1
InChIKeyBWGZUBULUINJKJ-BBQAJUCSSA-N
MW436.53 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate (PubChem CID 155432801) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate
PubChem CID155432801
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Nametert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1C1CC1
InChIInChI=1S/C25H29FN4O2/c1-25(2,3)32-24(31)28-21-12-13-29(23(21)16-4-5-16)20-10-11-22-17(14-20)15-27-30(22)19-8-6-18(26)7-9-19/h6-11,14-16,21,23H,4-5,12-13H2,1-3H3,(H,28,31)/t21-,23?/m0/s1
InChIKeyBWGZUBULUINJKJ-BBQAJUCSSA-N
XLogP5.05
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate (CID 155432801) is tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1C1CC1.
What is the InChIKey of tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is BWGZUBULUINJKJ-BBQAJUCSSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-25(2,3)32-24(31)28-21-12-13-29(23(21)16-4-5-16)20-10-11-22-17(14-20)15-27-30(22)19-8-6-18(26)7-9-19/h6-11,14-16,21,23H,4-5,12-13H2,1-3H3,(H,28,31)/t21-,23?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 436.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 155432801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).