2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

C22H23ClN2O4 — CID 122670182

IUPAC2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(Cc2ccc(Cl)cc2)CC2CC2)cnc1C(=O)C1CC1C(=O)O
InChIInChI=1S/C22H23ClN2O4/c1-29-19-8-16(10-24-20(19)21(26)17-9-18(17)22(27)28)25(11-13-2-3-13)12-14-4-6-15(23)7-5-14/h4-8,10,13,17-18H,2-3,9,11-12H2,1H3,(H,27,28)
InChIKeyJWNHRFABLXTBBS-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.06
Rot. Bonds9

About 2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 122670182) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID122670182
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(Cc2ccc(Cl)cc2)CC2CC2)cnc1C(=O)C1CC1C(=O)O
InChIInChI=1S/C22H23ClN2O4/c1-29-19-8-16(10-24-20(19)21(26)17-9-18(17)22(27)28)25(11-13-2-3-13)12-14-4-6-15(23)7-5-14/h4-8,10,13,17-18H,2-3,9,11-12H2,1H3,(H,27,28)
InChIKeyJWNHRFABLXTBBS-UHFFFAOYSA-N
XLogP4.06
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (CID 122670182) is 2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc(N(Cc2ccc(Cl)cc2)CC2CC2)cnc1C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is JWNHRFABLXTBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-29-19-8-16(10-24-20(19)21(26)17-9-18(17)22(27)28)25(11-13-2-3-13)12-14-4-6-15(23)7-5-14/h4-8,10,13,17-18H,2-3,9,11-12H2,1H3,(H,27,28).
What are the key properties of 2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 414.89 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122670182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).