1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea

C18H23N5O2 — CID 11772213

IUPAC1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
SMILESCc1ccc(C(=O)N2CC[C@@H](NC(=O)N(CCC#N)C3CC3)C2)cn1
InChIInChI=1S/C18H23N5O2/c1-13-3-4-14(11-20-13)17(24)22-10-7-15(12-22)21-18(25)23(9-2-8-19)16-5-6-16/h3-4,11,15-16H,2,5-7,9-10,12H2,1H3,(H,21,25)/t15-/m1/s1
InChIKeyXODLRQBOUMQZQQ-OAHLLOKOSA-N
MW341.42 g/mol
LogP1.69
Rot. Bonds5

About 1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea

1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea (PubChem CID 11772213) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
PubChem CID11772213
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
SMILESCc1ccc(C(=O)N2CC[C@@H](NC(=O)N(CCC#N)C3CC3)C2)cn1
InChIInChI=1S/C18H23N5O2/c1-13-3-4-14(11-20-13)17(24)22-10-7-15(12-22)21-18(25)23(9-2-8-19)16-5-6-16/h3-4,11,15-16H,2,5-7,9-10,12H2,1H3,(H,21,25)/t15-/m1/s1
InChIKeyXODLRQBOUMQZQQ-OAHLLOKOSA-N
XLogP1.69
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea (CID 11772213) is 1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea is Cc1ccc(C(=O)N2CC[C@@H](NC(=O)N(CCC#N)C3CC3)C2)cn1.
What is the InChIKey of 1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea?
The InChIKey is XODLRQBOUMQZQQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-13-3-4-14(11-20-13)17(24)22-10-7-15(12-22)21-18(25)23(9-2-8-19)16-5-6-16/h3-4,11,15-16H,2,5-7,9-10,12H2,1H3,(H,21,25)/t15-/m1/s1.
What are the key properties of 1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea?
1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea has a molecular weight of 341.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-cyclopropyl-3-[(3R)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 11772213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).