6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide

C18H22FN5O2 — CID 67509668

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
SMILESCc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)c(F)cc2C(N)=O)c1
InChIInChI=1S/C18H22FN5O2/c1-10-3-2-4-11(7-10)22-17-12(16(21)25)8-13(19)18(24-17)23-15-5-6-26-9-14(15)20/h2-4,7-8,14-15H,5-6,9,20H2,1H3,(H2,21,25)(H2,22,23,24)/t14-,15+/m0/s1
InChIKeyWBLSEYOFPMSRLW-LSDHHAIUSA-N
MW359.41 g/mol
LogP1.90
Rot. Bonds5

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide (PubChem CID 67509668) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
PubChem CID67509668
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
SMILESCc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)c(F)cc2C(N)=O)c1
InChIInChI=1S/C18H22FN5O2/c1-10-3-2-4-11(7-10)22-17-12(16(21)25)8-13(19)18(24-17)23-15-5-6-26-9-14(15)20/h2-4,7-8,14-15H,5-6,9,20H2,1H3,(H2,21,25)(H2,22,23,24)/t14-,15+/m0/s1
InChIKeyWBLSEYOFPMSRLW-LSDHHAIUSA-N
XLogP1.90
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide (CID 67509668) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide is Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)c(F)cc2C(N)=O)c1.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide?
The InChIKey is WBLSEYOFPMSRLW-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-10-3-2-4-11(7-10)22-17-12(16(21)25)8-13(19)18(24-17)23-15-5-6-26-9-14(15)20/h2-4,7-8,14-15H,5-6,9,20H2,1H3,(H2,21,25)(H2,22,23,24)/t14-,15+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 67509668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).