1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

C25H29N5O2 — CID 119098909

IUPAC1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(N3CCCC3C(=O)O)nc2)c1
InChIInChI=1S/C25H29N5O2/c1-16-12-19(17-7-8-23(27-15-17)30-11-5-6-20(30)24(31)32)28-22(13-16)29-21-14-18(9-10-26-21)25(2,3)4/h7-10,12-15,20H,5-6,11H2,1-4H3,(H,31,32)(H,26,28,29)
InChIKeySXDXECMYKQXKMW-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.94
Rot. Bonds5

About 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 119098909) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID119098909
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(N3CCCC3C(=O)O)nc2)c1
InChIInChI=1S/C25H29N5O2/c1-16-12-19(17-7-8-23(27-15-17)30-11-5-6-20(30)24(31)32)28-22(13-16)29-21-14-18(9-10-26-21)25(2,3)4/h7-10,12-15,20H,5-6,11H2,1-4H3,(H,31,32)(H,26,28,29)
InChIKeySXDXECMYKQXKMW-UHFFFAOYSA-N
XLogP4.94
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 119098909) is 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is Cc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(N3CCCC3C(=O)O)nc2)c1.
What is the InChIKey of 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SXDXECMYKQXKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-16-12-19(17-7-8-23(27-15-17)30-11-5-6-20(30)24(31)32)28-22(13-16)29-21-14-18(9-10-26-21)25(2,3)4/h7-10,12-15,20H,5-6,11H2,1-4H3,(H,31,32)(H,26,28,29).
What are the key properties of 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 431.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119098909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).