cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H27FN4O3 — CID 122066848

IUPACcis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C18H27FN4O3/c1-18(2)14(15(18)17(25)26)16(24)21(3)10-13-5-12(19)9-23(13)8-11-6-20-22(4)7-11/h6-7,12-15H,5,8-10H2,1-4H3,(H,25,26)/t12-,13-,14-,15+/m0/s1
InChIKeyQXWBNKVBMNRKEY-ZQDZILKHSA-N
MW366.44 g/mol
LogP1.15
Rot. Bonds6

About cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066848) has the molecular formula C18H27FN4O3 and a molecular weight of 366.44 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066848
Molecular FormulaC18H27FN4O3
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC Namecis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C18H27FN4O3/c1-18(2)14(15(18)17(25)26)16(24)21(3)10-13-5-12(19)9-23(13)8-11-6-20-22(4)7-11/h6-7,12-15H,5,8-10H2,1-4H3,(H,25,26)/t12-,13-,14-,15+/m0/s1
InChIKeyQXWBNKVBMNRKEY-ZQDZILKHSA-N
XLogP1.15
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066848) is cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN(C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QXWBNKVBMNRKEY-ZQDZILKHSA-N. The full InChI is InChI=1S/C18H27FN4O3/c1-18(2)14(15(18)17(25)26)16(24)21(3)10-13-5-12(19)9-23(13)8-11-6-20-22(4)7-11/h6-7,12-15H,5,8-10H2,1-4H3,(H,25,26)/t12-,13-,14-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).