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

C25H25FN2O4 — CID 155530520

IUPACtrans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)C)c2ccc(F)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C25H25FN2O4/c1-14(2)13-28(21-9-8-20(26)16-6-4-5-7-17(16)21)15-10-22(32-3)23(27-12-15)24(29)18-11-19(18)25(30)31/h4-10,12,14,18-19H,11,13H2,1-3H3,(H,30,31)/t18-,19-/m0/s1
InChIKeyLZUONRJVPFJDGZ-OALUTQOASA-N
MW436.48 g/mol
LogP5.08
Rot. Bonds8

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

trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 155530520) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID155530520
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Nametrans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(CC(C)C)c2ccc(F)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C25H25FN2O4/c1-14(2)13-28(21-9-8-20(26)16-6-4-5-7-17(16)21)15-10-22(32-3)23(27-12-15)24(29)18-11-19(18)25(30)31/h4-10,12,14,18-19H,11,13H2,1-3H3,(H,30,31)/t18-,19-/m0/s1
InChIKeyLZUONRJVPFJDGZ-OALUTQOASA-N
XLogP5.08
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.08
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)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (CID 155530520) is trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc(N(CC(C)C)c2ccc(F)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is LZUONRJVPFJDGZ-OALUTQOASA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-14(2)13-28(21-9-8-20(26)16-6-4-5-7-17(16)21)15-10-22(32-3)23(27-12-15)24(29)18-11-19(18)25(30)31/h4-10,12,14,18-19H,11,13H2,1-3H3,(H,30,31)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 436.48 g/mol, XLogP of 5.08, 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)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155530520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).