1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea

C14H19FN6OS — CID 128970018

IUPAC1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea
SMILESCn1nccc1NC(=O)NC[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C14H19FN6OS/c1-20-12(2-3-18-20)19-14(22)17-7-11-6-10(15)8-21(11)9-13-16-4-5-23-13/h2-5,10-11H,6-9H2,1H3,(H2,17,19,22)/t10-,11-/m0/s1
InChIKeyCEICHNYBFKRHOI-QWRGUYRKSA-N
MW338.41 g/mol
LogP1.61
Rot. Bonds5

About 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea

1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea (PubChem CID 128970018) has the molecular formula C14H19FN6OS and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea
PubChem CID128970018
Molecular FormulaC14H19FN6OS
Molecular Weight338.41 g/mol
Exact Mass338.13
IUPAC Name1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea
SMILESCn1nccc1NC(=O)NC[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C14H19FN6OS/c1-20-12(2-3-18-20)19-14(22)17-7-11-6-10(15)8-21(11)9-13-16-4-5-23-13/h2-5,10-11H,6-9H2,1H3,(H2,17,19,22)/t10-,11-/m0/s1
InChIKeyCEICHNYBFKRHOI-QWRGUYRKSA-N
XLogP1.61
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea (CID 128970018) is 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea is Cn1nccc1NC(=O)NC[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea?
The InChIKey is CEICHNYBFKRHOI-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19FN6OS/c1-20-12(2-3-18-20)19-14(22)17-7-11-6-10(15)8-21(11)9-13-16-4-5-23-13/h2-5,10-11H,6-9H2,1H3,(H2,17,19,22)/t10-,11-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea?
1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea has a molecular weight of 338.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(2-methylpyrazol-3-yl)urea is sourced from PubChem (CID 128970018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).