N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide

C15H20FN5OS — CID 128972697

IUPACN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide
SMILESCc1nscc1C(=O)NC[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1
InChIInChI=1S/C15H20FN5OS/c1-10-14(9-23-19-10)15(22)17-5-13-3-12(16)8-21(13)7-11-4-18-20(2)6-11/h4,6,9,12-13H,3,5,7-8H2,1-2H3,(H,17,22)/t12-,13-/m0/s1
InChIKeyCNHOTXNKPWCPBL-STQMWFEESA-N
MW337.42 g/mol
LogP1.53
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide

N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide (PubChem CID 128972697) has the molecular formula C15H20FN5OS and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide
PubChem CID128972697
Molecular FormulaC15H20FN5OS
Molecular Weight337.42 g/mol
Exact Mass337.14
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide
SMILESCc1nscc1C(=O)NC[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1
InChIInChI=1S/C15H20FN5OS/c1-10-14(9-23-19-10)15(22)17-5-13-3-12(16)8-21(13)7-11-4-18-20(2)6-11/h4,6,9,12-13H,3,5,7-8H2,1-2H3,(H,17,22)/t12-,13-/m0/s1
InChIKeyCNHOTXNKPWCPBL-STQMWFEESA-N
XLogP1.53
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide (CID 128972697) is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide is Cc1nscc1C(=O)NC[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide?
The InChIKey is CNHOTXNKPWCPBL-STQMWFEESA-N. The full InChI is InChI=1S/C15H20FN5OS/c1-10-14(9-23-19-10)15(22)17-5-13-3-12(16)8-21(13)7-11-4-18-20(2)6-11/h4,6,9,12-13H,3,5,7-8H2,1-2H3,(H,17,22)/t12-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide?
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 128972697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).