2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid

C21H18N4O3 — CID 133053865

IUPAC2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESNC1(c2ccc(NC(=O)c3ccnc(-c4cc(C(=O)O)ccn4)c3)cc2)CC1
InChIInChI=1S/C21H18N4O3/c22-21(7-8-21)15-1-3-16(4-2-15)25-19(26)13-5-9-23-17(11-13)18-12-14(20(27)28)6-10-24-18/h1-6,9-12H,7-8,22H2,(H,25,26)(H,27,28)
InChIKeyRQZBFLLPNGKZHH-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.04
Rot. Bonds5

About 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 133053865) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID133053865
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESNC1(c2ccc(NC(=O)c3ccnc(-c4cc(C(=O)O)ccn4)c3)cc2)CC1
InChIInChI=1S/C21H18N4O3/c22-21(7-8-21)15-1-3-16(4-2-15)25-19(26)13-5-9-23-17(11-13)18-12-14(20(27)28)6-10-24-18/h1-6,9-12H,7-8,22H2,(H,25,26)(H,27,28)
InChIKeyRQZBFLLPNGKZHH-UHFFFAOYSA-N
XLogP3.04
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 133053865) is 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid is NC1(c2ccc(NC(=O)c3ccnc(-c4cc(C(=O)O)ccn4)c3)cc2)CC1.
What is the InChIKey of 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is RQZBFLLPNGKZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c22-21(7-8-21)15-1-3-16(4-2-15)25-19(26)13-5-9-23-17(11-13)18-12-14(20(27)28)6-10-24-18/h1-6,9-12H,7-8,22H2,(H,25,26)(H,27,28).
What are the key properties of 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 374.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1-aminocyclopropyl)phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 133053865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).