N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide

C21H19FN4O2 — CID 177050080

IUPACN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide
SMILESO=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cncc(F)c1
InChIInChI=1S/C21H19FN4O2/c22-15-8-14(10-23-11-15)20(27)25-16-2-1-3-18-19(16)26-21(28-18)13-6-7-24-17(9-13)12-4-5-12/h6-12,16H,1-5H2,(H,25,27)/t16-/m0/s1
InChIKeyJYAOESQUJFOOSV-INIZCTEOSA-N
MW378.41 g/mol
LogP3.96
Rot. Bonds4

About N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide

N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide (PubChem CID 177050080) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide
PubChem CID177050080
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC NameN-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide
SMILESO=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cncc(F)c1
InChIInChI=1S/C21H19FN4O2/c22-15-8-14(10-23-11-15)20(27)25-16-2-1-3-18-19(16)26-21(28-18)13-6-7-24-17(9-13)12-4-5-12/h6-12,16H,1-5H2,(H,25,27)/t16-/m0/s1
InChIKeyJYAOESQUJFOOSV-INIZCTEOSA-N
XLogP3.96
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide (CID 177050080) is N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide is O=C(N[C@H]1CCCc2oc(-c3ccnc(C4CC4)c3)nc21)c1cncc(F)c1.
What is the InChIKey of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide?
The InChIKey is JYAOESQUJFOOSV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-15-8-14(10-23-11-15)20(27)25-16-2-1-3-18-19(16)26-21(28-18)13-6-7-24-17(9-13)12-4-5-12/h6-12,16H,1-5H2,(H,25,27)/t16-/m0/s1.
What are the key properties of N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide?
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 177050080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).