[(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate

C28H34FN3O2S — CID 162430588

IUPAC[(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@@H](C)OC(=O)Nc3ccccc3)C2)cn1
InChIInChI=1S/C28H34FN3O2S/c1-20-10-11-22(18-30-20)27(3,4)32-17-16-28(19-32,15-14-24-12-13-25(29)35-24)21(2)34-26(33)31-23-8-6-5-7-9-23/h5-13,18,21H,14-17,19H2,1-4H3,(H,31,33)/t21-,28?/m1/s1
InChIKeyKZGOEGSGCPZQEJ-IHKRANBOSA-N
MW495.66 g/mol
LogP6.79
Rot. Bonds8

About [(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate

[(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate (PubChem CID 162430588) has the molecular formula C28H34FN3O2S and a molecular weight of 495.66 g/mol. Its IUPAC name is [(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate
PubChem CID162430588
Molecular FormulaC28H34FN3O2S
Molecular Weight495.66 g/mol
Exact Mass495.24
IUPAC Name[(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@@H](C)OC(=O)Nc3ccccc3)C2)cn1
InChIInChI=1S/C28H34FN3O2S/c1-20-10-11-22(18-30-20)27(3,4)32-17-16-28(19-32,15-14-24-12-13-25(29)35-24)21(2)34-26(33)31-23-8-6-5-7-9-23/h5-13,18,21H,14-17,19H2,1-4H3,(H,31,33)/t21-,28?/m1/s1
InChIKeyKZGOEGSGCPZQEJ-IHKRANBOSA-N
XLogP6.79
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate 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 [(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate?
The IUPAC name of [(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate (CID 162430588) is [(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate.
What is the SMILES notation for [(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate?
The canonical SMILES for [(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate is Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@@H](C)OC(=O)Nc3ccccc3)C2)cn1.
What is the InChIKey of [(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate?
The InChIKey is KZGOEGSGCPZQEJ-IHKRANBOSA-N. The full InChI is InChI=1S/C28H34FN3O2S/c1-20-10-11-22(18-30-20)27(3,4)32-17-16-28(19-32,15-14-24-12-13-25(29)35-24)21(2)34-26(33)31-23-8-6-5-7-9-23/h5-13,18,21H,14-17,19H2,1-4H3,(H,31,33)/t21-,28?/m1/s1.
What are the key properties of [(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate?
[(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate has a molecular weight of 495.66 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-phenylcarbamate is sourced from PubChem (CID 162430588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).