[(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid

C20H19ClF2N4O2 — CID 91005817

IUPAC[(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid
SMILESO=C(O)N(c1cc2cn[nH]c2cc1F)[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCCN1
InChIInChI=1S/C20H19ClF2N4O2/c21-13-5-11(6-14(22)8-13)19(16-3-1-2-4-24-16)27(20(28)29)18-7-12-10-25-26-17(12)9-15(18)23/h5-10,16,19,24H,1-4H2,(H,25,26)(H,28,29)/t16-,19-/m0/s1
InChIKeyLZPUZLHLCOOBIE-LPHOPBHVSA-N
MW420.85 g/mol
LogP4.86
Rot. Bonds4

About [(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid

[(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid (PubChem CID 91005817) has the molecular formula C20H19ClF2N4O2 and a molecular weight of 420.85 g/mol. Its IUPAC name is [(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid.

Molecular Properties

Compound Name[(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid
PubChem CID91005817
Molecular FormulaC20H19ClF2N4O2
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name[(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid
SMILESO=C(O)N(c1cc2cn[nH]c2cc1F)[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCCN1
InChIInChI=1S/C20H19ClF2N4O2/c21-13-5-11(6-14(22)8-13)19(16-3-1-2-4-24-16)27(20(28)29)18-7-12-10-25-26-17(12)9-15(18)23/h5-10,16,19,24H,1-4H2,(H,25,26)(H,28,29)/t16-,19-/m0/s1
InChIKeyLZPUZLHLCOOBIE-LPHOPBHVSA-N
XLogP4.86
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid?
The IUPAC name of [(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid (CID 91005817) is [(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid.
What is the SMILES notation for [(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid?
The canonical SMILES for [(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid is O=C(O)N(c1cc2cn[nH]c2cc1F)[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCCN1.
What is the InChIKey of [(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid?
The InChIKey is LZPUZLHLCOOBIE-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2/c21-13-5-11(6-14(22)8-13)19(16-3-1-2-4-24-16)27(20(28)29)18-7-12-10-25-26-17(12)9-15(18)23/h5-10,16,19,24H,1-4H2,(H,25,26)(H,28,29)/t16-,19-/m0/s1.
What are the key properties of [(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid?
[(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid has a molecular weight of 420.85 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(3-chloro-5-fluorophenyl)-[(2S)-piperidin-2-yl]methyl]-(6-fluoro-1H-indazol-5-yl)carbamic acid is sourced from PubChem (CID 91005817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).