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

C26H31FN4O2 — CID 155414134

IUPACtert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1CC1CC1
InChIInChI=1S/C26H31FN4O2/c1-26(2,3)33-25(32)29-22-12-13-30(24(22)14-17-4-5-17)21-10-11-23-18(15-21)16-28-31(23)20-8-6-19(27)7-9-20/h6-11,15-17,22,24H,4-5,12-14H2,1-3H3,(H,29,32)
InChIKeyBSELRSQPRKOSHL-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.44
Rot. Bonds5

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

tert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate (PubChem CID 155414134) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is tert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate
PubChem CID155414134
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Nametert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1CC1CC1
InChIInChI=1S/C26H31FN4O2/c1-26(2,3)33-25(32)29-22-12-13-30(24(22)14-17-4-5-17)21-10-11-23-18(15-21)16-28-31(23)20-8-6-19(27)7-9-20/h6-11,15-17,22,24H,4-5,12-14H2,1-3H3,(H,29,32)
InChIKeyBSELRSQPRKOSHL-UHFFFAOYSA-N
XLogP5.44
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate (CID 155414134) is tert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1CC1CC1.
What is the InChIKey of tert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is BSELRSQPRKOSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-26(2,3)33-25(32)29-22-12-13-30(24(22)14-17-4-5-17)21-10-11-23-18(15-21)16-28-31(23)20-8-6-19(27)7-9-20/h6-11,15-17,22,24H,4-5,12-14H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 450.56 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 155414134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).