N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide

C20H16F4N4O4 — CID 177051408

IUPACN-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
SMILESCOc1cc(-c2nc3c(o2)[C@@H](NC(=O)c2ccnc(OC(F)(F)F)c2)CCC3)c(F)cn1
InChIInChI=1S/C20H16F4N4O4/c1-30-15-8-11(12(21)9-26-15)19-28-14-4-2-3-13(17(14)31-19)27-18(29)10-5-6-25-16(7-10)32-20(22,23)24/h5-9,13H,2-4H2,1H3,(H,27,29)/t13-/m0/s1
InChIKeyLRRZMJABEMOJHV-ZDUSSCGKSA-N
MW452.36 g/mol
LogP3.99
Rot. Bonds5

About N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide

N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide (PubChem CID 177051408) has the molecular formula C20H16F4N4O4 and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
PubChem CID177051408
Molecular FormulaC20H16F4N4O4
Molecular Weight452.36 g/mol
Exact Mass452.11
IUPAC NameN-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
SMILESCOc1cc(-c2nc3c(o2)[C@@H](NC(=O)c2ccnc(OC(F)(F)F)c2)CCC3)c(F)cn1
InChIInChI=1S/C20H16F4N4O4/c1-30-15-8-11(12(21)9-26-15)19-28-14-4-2-3-13(17(14)31-19)27-18(29)10-5-6-25-16(7-10)32-20(22,23)24/h5-9,13H,2-4H2,1H3,(H,27,29)/t13-/m0/s1
InChIKeyLRRZMJABEMOJHV-ZDUSSCGKSA-N
XLogP3.99
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The IUPAC name of N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide (CID 177051408) is N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide.
What is the SMILES notation for N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The canonical SMILES for N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide is COc1cc(-c2nc3c(o2)[C@@H](NC(=O)c2ccnc(OC(F)(F)F)c2)CCC3)c(F)cn1.
What is the InChIKey of N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The InChIKey is LRRZMJABEMOJHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16F4N4O4/c1-30-15-8-11(12(21)9-26-15)19-28-14-4-2-3-13(17(14)31-19)27-18(29)10-5-6-25-16(7-10)32-20(22,23)24/h5-9,13H,2-4H2,1H3,(H,27,29)/t13-/m0/s1.
What are the key properties of N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide has a molecular weight of 452.36 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-2-(5-fluoro-2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide is sourced from PubChem (CID 177051408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).