trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

C24H23FN2O4 — CID 155559637

IUPACtrans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCCCN(c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1)c1ccc(F)c2ccccc12
InChIInChI=1S/C24H23FN2O4/c1-3-10-27(20-9-8-19(25)15-6-4-5-7-16(15)20)14-11-21(31-2)22(26-13-14)23(28)17-12-18(17)24(29)30/h4-9,11,13,17-18H,3,10,12H2,1-2H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyHGKWECAKFLBHFW-ROUUACIJSA-N
MW422.46 g/mol
LogP4.83
Rot. Bonds8

About trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 155559637) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID155559637
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Nametrans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCCCN(c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1)c1ccc(F)c2ccccc12
InChIInChI=1S/C24H23FN2O4/c1-3-10-27(20-9-8-19(25)15-6-4-5-7-16(15)20)14-11-21(31-2)22(26-13-14)23(28)17-12-18(17)24(29)30/h4-9,11,13,17-18H,3,10,12H2,1-2H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyHGKWECAKFLBHFW-ROUUACIJSA-N
XLogP4.83
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (CID 155559637) is trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is CCCN(c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1)c1ccc(F)c2ccccc12.
What is the InChIKey of trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is HGKWECAKFLBHFW-ROUUACIJSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-3-10-27(20-9-8-19(25)15-6-4-5-7-16(15)20)14-11-21(31-2)22(26-13-14)23(28)17-12-18(17)24(29)30/h4-9,11,13,17-18H,3,10,12H2,1-2H3,(H,29,30)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 422.46 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155559637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).