N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide

C15H23N5O3S — CID 72846165

IUPACN-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide
SMILESCc1nccc(N2C[C@H](NC(=O)CNS(C)(=O)=O)[C@@H](C3CC3)C2)n1
InChIInChI=1S/C15H23N5O3S/c1-10-16-6-5-14(18-10)20-8-12(11-3-4-11)13(9-20)19-15(21)7-17-24(2,22)23/h5-6,11-13,17H,3-4,7-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyPRTXYNHYEFFQDS-OLZOCXBDSA-N
MW353.45 g/mol
LogP-0.33
Rot. Bonds6

About N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide

N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide (PubChem CID 72846165) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide
PubChem CID72846165
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide
SMILESCc1nccc(N2C[C@H](NC(=O)CNS(C)(=O)=O)[C@@H](C3CC3)C2)n1
InChIInChI=1S/C15H23N5O3S/c1-10-16-6-5-14(18-10)20-8-12(11-3-4-11)13(9-20)19-15(21)7-17-24(2,22)23/h5-6,11-13,17H,3-4,7-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyPRTXYNHYEFFQDS-OLZOCXBDSA-N
XLogP-0.33
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide (CID 72846165) is N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide is Cc1nccc(N2C[C@H](NC(=O)CNS(C)(=O)=O)[C@@H](C3CC3)C2)n1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide?
The InChIKey is PRTXYNHYEFFQDS-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-10-16-6-5-14(18-10)20-8-12(11-3-4-11)13(9-20)19-15(21)7-17-24(2,22)23/h5-6,11-13,17H,3-4,7-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide?
N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide has a molecular weight of 353.45 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide is sourced from PubChem (CID 72846165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).