(3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide

C19H23FN6O2 — CID 138604844

IUPAC(3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide
SMILESC=C/C(=N\c1cc(NC(=O)N2CC[C@@H](N)[C@H](F)C2)ncc1C)c1cnc(C)o1
InChIInChI=1S/C19H23FN6O2/c1-4-15(17-9-22-12(3)28-17)24-16-7-18(23-8-11(16)2)25-19(27)26-6-5-14(21)13(20)10-26/h4,7-9,13-14H,1,5-6,10,21H2,2-3H3,(H,23,25,27)/b24-15+/t13-,14-/m1/s1
InChIKeyHPIMWLHWBIUHNV-PBUBXTSYSA-N
MW386.43 g/mol
LogP2.90
Rot. Bonds4

About (3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide

(3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide (PubChem CID 138604844) has the molecular formula C19H23FN6O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is (3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide
PubChem CID138604844
Molecular FormulaC19H23FN6O2
Molecular Weight386.43 g/mol
Exact Mass386.19
IUPAC Name(3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide
SMILESC=C/C(=N\c1cc(NC(=O)N2CC[C@@H](N)[C@H](F)C2)ncc1C)c1cnc(C)o1
InChIInChI=1S/C19H23FN6O2/c1-4-15(17-9-22-12(3)28-17)24-16-7-18(23-8-11(16)2)25-19(27)26-6-5-14(21)13(20)10-26/h4,7-9,13-14H,1,5-6,10,21H2,2-3H3,(H,23,25,27)/b24-15+/t13-,14-/m1/s1
InChIKeyHPIMWLHWBIUHNV-PBUBXTSYSA-N
XLogP2.90
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of (3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide (CID 138604844) is (3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for (3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide is C=C/C(=N\c1cc(NC(=O)N2CC[C@@H](N)[C@H](F)C2)ncc1C)c1cnc(C)o1.
What is the InChIKey of (3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide?
The InChIKey is HPIMWLHWBIUHNV-PBUBXTSYSA-N. The full InChI is InChI=1S/C19H23FN6O2/c1-4-15(17-9-22-12(3)28-17)24-16-7-18(23-8-11(16)2)25-19(27)26-6-5-14(21)13(20)10-26/h4,7-9,13-14H,1,5-6,10,21H2,2-3H3,(H,23,25,27)/b24-15+/t13-,14-/m1/s1.
What are the key properties of (3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide?
(3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-3-fluoro-N-[5-methyl-4-[1-(2-methyl-1,3-oxazol-5-yl)prop-2-enylideneamino]-2-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 138604844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).