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

C15H19FN4OS — CID 128972409

IUPACN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)C(=O)c1ccn[nH]1
InChIInChI=1S/C15H19FN4OS/c1-19(15(21)14-4-5-17-18-14)9-12-7-11(16)8-20(12)10-13-3-2-6-22-13/h2-6,11-12H,7-10H2,1H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyTWHZYNICBAULCV-RYUDHWBXSA-N
MW322.41 g/mol
LogP2.16
Rot. Bonds5

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

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 128972409) has the molecular formula C15H19FN4OS and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID128972409
Molecular FormulaC15H19FN4OS
Molecular Weight322.41 g/mol
Exact Mass322.13
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)C(=O)c1ccn[nH]1
InChIInChI=1S/C15H19FN4OS/c1-19(15(21)14-4-5-17-18-14)9-12-7-11(16)8-20(12)10-13-3-2-6-22-13/h2-6,11-12H,7-10H2,1H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyTWHZYNICBAULCV-RYUDHWBXSA-N
XLogP2.16
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide (CID 128972409) is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide is CN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)C(=O)c1ccn[nH]1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is TWHZYNICBAULCV-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19FN4OS/c1-19(15(21)14-4-5-17-18-14)9-12-7-11(16)8-20(12)10-13-3-2-6-22-13/h2-6,11-12H,7-10H2,1H3,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 128972409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).