N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide

C23H19F4N7O5 — CID 140697779

IUPACN-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide
SMILESCC(O)(C(=O)Nc1cc(F)c2c(N)noc2c1)[C@H]1OCCN(c2ccn(-c3ccnc(C(F)(F)F)c3)n2)C1=O
InChIInChI=1S/C23H19F4N7O5/c1-22(37,21(36)30-11-8-13(24)17-14(9-11)39-32-19(17)28)18-20(35)33(6-7-38-18)16-3-5-34(31-16)12-2-4-29-15(10-12)23(25,26)27/h2-5,8-10,18,37H,6-7H2,1H3,(H2,28,32)(H,30,36)/t18-,22?/m0/s1
InChIKeyHZQVNGYLMZAVCL-HXBUSHRASA-N
MW549.44 g/mol
LogP2.27
Rot. Bonds5

About N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide

N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide (PubChem CID 140697779) has the molecular formula C23H19F4N7O5 and a molecular weight of 549.44 g/mol. Its IUPAC name is N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide
PubChem CID140697779
Molecular FormulaC23H19F4N7O5
Molecular Weight549.44 g/mol
Exact Mass549.14
IUPAC NameN-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide
SMILESCC(O)(C(=O)Nc1cc(F)c2c(N)noc2c1)[C@H]1OCCN(c2ccn(-c3ccnc(C(F)(F)F)c3)n2)C1=O
InChIInChI=1S/C23H19F4N7O5/c1-22(37,21(36)30-11-8-13(24)17-14(9-11)39-32-19(17)28)18-20(35)33(6-7-38-18)16-3-5-34(31-16)12-2-4-29-15(10-12)23(25,26)27/h2-5,8-10,18,37H,6-7H2,1H3,(H2,28,32)(H,30,36)/t18-,22?/m0/s1
InChIKeyHZQVNGYLMZAVCL-HXBUSHRASA-N
XLogP2.27
TPSA161.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide?
The IUPAC name of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide (CID 140697779) is N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide.
What is the SMILES notation for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide?
The canonical SMILES for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide is CC(O)(C(=O)Nc1cc(F)c2c(N)noc2c1)[C@H]1OCCN(c2ccn(-c3ccnc(C(F)(F)F)c3)n2)C1=O.
What is the InChIKey of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide?
The InChIKey is HZQVNGYLMZAVCL-HXBUSHRASA-N. The full InChI is InChI=1S/C23H19F4N7O5/c1-22(37,21(36)30-11-8-13(24)17-14(9-11)39-32-19(17)28)18-20(35)33(6-7-38-18)16-3-5-34(31-16)12-2-4-29-15(10-12)23(25,26)27/h2-5,8-10,18,37H,6-7H2,1H3,(H2,28,32)(H,30,36)/t18-,22?/m0/s1.
What are the key properties of N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide?
N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide has a molecular weight of 549.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-2-yl]propanamide is sourced from PubChem (CID 140697779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).