5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide

C16H22FN5OS — CID 128990918

IUPAC5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide
SMILESCCc1cc(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2nccs2)n[nH]1
InChIInChI=1S/C16H22FN5OS/c1-3-12-7-14(20-19-12)16(23)21(2)9-13-6-11(17)8-22(13)10-15-18-4-5-24-15/h4-5,7,11,13H,3,6,8-10H2,1-2H3,(H,19,20)/t11-,13-/m0/s1
InChIKeyRKGTUQJPNJYOPL-AAEUAGOBSA-N
MW351.45 g/mol
LogP2.11
Rot. Bonds6

About 5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide

5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide (PubChem CID 128990918) has the molecular formula C16H22FN5OS and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide
PubChem CID128990918
Molecular FormulaC16H22FN5OS
Molecular Weight351.45 g/mol
Exact Mass351.15
IUPAC Name5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide
SMILESCCc1cc(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2nccs2)n[nH]1
InChIInChI=1S/C16H22FN5OS/c1-3-12-7-14(20-19-12)16(23)21(2)9-13-6-11(17)8-22(13)10-15-18-4-5-24-15/h4-5,7,11,13H,3,6,8-10H2,1-2H3,(H,19,20)/t11-,13-/m0/s1
InChIKeyRKGTUQJPNJYOPL-AAEUAGOBSA-N
XLogP2.11
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide (CID 128990918) is 5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide is CCc1cc(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2nccs2)n[nH]1.
What is the InChIKey of 5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is RKGTUQJPNJYOPL-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H22FN5OS/c1-3-12-7-14(20-19-12)16(23)21(2)9-13-6-11(17)8-22(13)10-15-18-4-5-24-15/h4-5,7,11,13H,3,6,8-10H2,1-2H3,(H,19,20)/t11-,13-/m0/s1.
What are the key properties of 5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide?
5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 128990918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).