4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid

C18H21N5O2 — CID 167760821

IUPAC4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2C[C@H](c3nc(C4CC4)n[nH]3)[C@@H](C3CC3)C2)ccn1
InChIInChI=1S/C18H21N5O2/c24-18(25)15-7-12(5-6-19-15)23-8-13(10-1-2-10)14(9-23)17-20-16(21-22-17)11-3-4-11/h5-7,10-11,13-14H,1-4,8-9H2,(H,24,25)(H,20,21,22)/t13-,14+/m1/s1
InChIKeyULYPSAJSAKMCAK-KGLIPLIRSA-N
MW339.40 g/mol
LogP2.41
Rot. Bonds5

About 4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid

4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 167760821) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
PubChem CID167760821
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2C[C@H](c3nc(C4CC4)n[nH]3)[C@@H](C3CC3)C2)ccn1
InChIInChI=1S/C18H21N5O2/c24-18(25)15-7-12(5-6-19-15)23-8-13(10-1-2-10)14(9-23)17-20-16(21-22-17)11-3-4-11/h5-7,10-11,13-14H,1-4,8-9H2,(H,24,25)(H,20,21,22)/t13-,14+/m1/s1
InChIKeyULYPSAJSAKMCAK-KGLIPLIRSA-N
XLogP2.41
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid (CID 167760821) is 4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(N2C[C@H](c3nc(C4CC4)n[nH]3)[C@@H](C3CC3)C2)ccn1.
What is the InChIKey of 4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is ULYPSAJSAKMCAK-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-18(25)15-7-12(5-6-19-15)23-8-13(10-1-2-10)14(9-23)17-20-16(21-22-17)11-3-4-11/h5-7,10-11,13-14H,1-4,8-9H2,(H,24,25)(H,20,21,22)/t13-,14+/m1/s1.
What are the key properties of 4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid?
4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167760821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).