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

C25H36FN3O2S — CID 166571760

IUPACpropan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@H](C)NC(=O)OC(C)C)C2)cn1
InChIInChI=1S/C25H36FN3O2S/c1-17(2)31-23(30)28-19(4)25(12-11-21-9-10-22(26)32-21)13-14-29(16-25)24(5,6)20-8-7-18(3)27-15-20/h7-10,15,17,19H,11-14,16H2,1-6H3,(H,28,30)/t19-,25?/m0/s1
InChIKeyMOAWDLMRKVXRDQ-UBDBMELISA-N
MW461.65 g/mol
LogP5.67
Rot. Bonds8

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

propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate (PubChem CID 166571760) has the molecular formula C25H36FN3O2S and a molecular weight of 461.65 g/mol. Its IUPAC name is propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate
PubChem CID166571760
Molecular FormulaC25H36FN3O2S
Molecular Weight461.65 g/mol
Exact Mass461.25
IUPAC Namepropan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@H](C)NC(=O)OC(C)C)C2)cn1
InChIInChI=1S/C25H36FN3O2S/c1-17(2)31-23(30)28-19(4)25(12-11-21-9-10-22(26)32-21)13-14-29(16-25)24(5,6)20-8-7-18(3)27-15-20/h7-10,15,17,19H,11-14,16H2,1-6H3,(H,28,30)/t19-,25?/m0/s1
InChIKeyMOAWDLMRKVXRDQ-UBDBMELISA-N
XLogP5.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate?
The IUPAC name of propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate (CID 166571760) is propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate?
The canonical SMILES for propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate is Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@H](C)NC(=O)OC(C)C)C2)cn1.
What is the InChIKey of propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate?
The InChIKey is MOAWDLMRKVXRDQ-UBDBMELISA-N. The full InChI is InChI=1S/C25H36FN3O2S/c1-17(2)31-23(30)28-19(4)25(12-11-21-9-10-22(26)32-21)13-14-29(16-25)24(5,6)20-8-7-18(3)27-15-20/h7-10,15,17,19H,11-14,16H2,1-6H3,(H,28,30)/t19-,25?/m0/s1.
What are the key properties of propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate?
propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 166571760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).