4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

C18H26FN5O3 — CID 122024249

IUPAC4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H26FN5O3/c1-23(18(27)22-14-4-2-12(3-5-14)17(25)26)10-15-8-13(19)9-24(15)16-6-7-20-11-21-16/h6-7,11-15H,2-5,8-10H2,1H3,(H,22,27)(H,25,26)/t12?,13-,14?,15-/m0/s1
InChIKeyIXHZRIKYFUMLCJ-SHWKFHJASA-N
MW379.44 g/mol
LogP1.68
Rot. Bonds5

About 4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024249) has the molecular formula C18H26FN5O3 and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024249
Molecular FormulaC18H26FN5O3
Molecular Weight379.44 g/mol
Exact Mass379.20
IUPAC Name4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H26FN5O3/c1-23(18(27)22-14-4-2-12(3-5-14)17(25)26)10-15-8-13(19)9-24(15)16-6-7-20-11-21-16/h6-7,11-15H,2-5,8-10H2,1H3,(H,22,27)(H,25,26)/t12?,13-,14?,15-/m0/s1
InChIKeyIXHZRIKYFUMLCJ-SHWKFHJASA-N
XLogP1.68
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122024249) is 4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IXHZRIKYFUMLCJ-SHWKFHJASA-N. The full InChI is InChI=1S/C18H26FN5O3/c1-23(18(27)22-14-4-2-12(3-5-14)17(25)26)10-15-8-13(19)9-24(15)16-6-7-20-11-21-16/h6-7,11-15H,2-5,8-10H2,1H3,(H,22,27)(H,25,26)/t12?,13-,14?,15-/m0/s1.
What are the key properties of 4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).