N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide

C16H21FN4O2S — CID 44560255

IUPACN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide
SMILESCC(C)(CNC(=O)c1cccs1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C16H21FN4O2S/c1-16(2,10-19-15(23)13-4-3-5-24-13)20-8-14(22)21-9-11(17)6-12(21)7-18/h3-5,11-12,20H,6,8-10H2,1-2H3,(H,19,23)/t11-,12-/m0/s1
InChIKeyWCWFECZCZXXZML-RYUDHWBXSA-N
MW352.44 g/mol
LogP1.31
Rot. Bonds6

About N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide (PubChem CID 44560255) has the molecular formula C16H21FN4O2S and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide
PubChem CID44560255
Molecular FormulaC16H21FN4O2S
Molecular Weight352.44 g/mol
Exact Mass352.14
IUPAC NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide
SMILESCC(C)(CNC(=O)c1cccs1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C16H21FN4O2S/c1-16(2,10-19-15(23)13-4-3-5-24-13)20-8-14(22)21-9-11(17)6-12(21)7-18/h3-5,11-12,20H,6,8-10H2,1-2H3,(H,19,23)/t11-,12-/m0/s1
InChIKeyWCWFECZCZXXZML-RYUDHWBXSA-N
XLogP1.31
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide (CID 44560255) is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide is CC(C)(CNC(=O)c1cccs1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide?
The InChIKey is WCWFECZCZXXZML-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21FN4O2S/c1-16(2,10-19-15(23)13-4-3-5-24-13)20-8-14(22)21-9-11(17)6-12(21)7-18/h3-5,11-12,20H,6,8-10H2,1-2H3,(H,19,23)/t11-,12-/m0/s1.
What are the key properties of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide?
N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]thiophene-2-carboxamide is sourced from PubChem (CID 44560255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).