[(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid

C16H13ClF2N4O2 — CID 118112348

IUPAC[(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)[C@@H](Nc1nc(Cl)c(C#N)cc1F)c1ccc(F)cc1
InChIInChI=1S/C16H13ClF2N4O2/c1-8(21-16(24)25)13(9-2-4-11(18)5-3-9)22-15-12(19)6-10(7-20)14(17)23-15/h2-6,8,13,21H,1H3,(H,22,23)(H,24,25)/t8-,13+/m0/s1
InChIKeyUEJAOHBQJSHIRX-ISVAXAHUSA-N
MW366.76 g/mol
LogP3.69
Rot. Bonds5

About [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid

[(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid (PubChem CID 118112348) has the molecular formula C16H13ClF2N4O2 and a molecular weight of 366.76 g/mol. Its IUPAC name is [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid
PubChem CID118112348
Molecular FormulaC16H13ClF2N4O2
Molecular Weight366.76 g/mol
Exact Mass366.07
IUPAC Name[(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)[C@@H](Nc1nc(Cl)c(C#N)cc1F)c1ccc(F)cc1
InChIInChI=1S/C16H13ClF2N4O2/c1-8(21-16(24)25)13(9-2-4-11(18)5-3-9)22-15-12(19)6-10(7-20)14(17)23-15/h2-6,8,13,21H,1H3,(H,22,23)(H,24,25)/t8-,13+/m0/s1
InChIKeyUEJAOHBQJSHIRX-ISVAXAHUSA-N
XLogP3.69
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 67775783
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CID 67776577
CID 67776577
CID 68719851
CID 68719851
CID 86655108
CID 86655108
CID 86666159
CID 86666159
CID 86683848
CID 86683848
CID 86706641
CID 86706641
CID 87313945
CID 87313945
CID 87314050
CID 87314050

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid?
The IUPAC name of [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid (CID 118112348) is [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid.
What is the SMILES notation for [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid?
The canonical SMILES for [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid is C[C@H](NC(=O)O)[C@@H](Nc1nc(Cl)c(C#N)cc1F)c1ccc(F)cc1.
What is the InChIKey of [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid?
The InChIKey is UEJAOHBQJSHIRX-ISVAXAHUSA-N. The full InChI is InChI=1S/C16H13ClF2N4O2/c1-8(21-16(24)25)13(9-2-4-11(18)5-3-9)22-15-12(19)6-10(7-20)14(17)23-15/h2-6,8,13,21H,1H3,(H,22,23)(H,24,25)/t8-,13+/m0/s1.
What are the key properties of [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid?
[(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid has a molecular weight of 366.76 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid is sourced from PubChem (CID 118112348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).