4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide

C21H23F2N3O5 — CID 166159688

IUPAC4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOC[C@@]1(C)C[C@H](c2ccc(F)c(F)c2OC)[C@@H](C(=O)Nc2ccnc(C(N)=O)c2)O1
InChIInChI=1S/C21H23F2N3O5/c1-21(10-29-2)9-13(12-4-5-14(22)16(23)17(12)30-3)18(31-21)20(28)26-11-6-7-25-15(8-11)19(24)27/h4-8,13,18H,9-10H2,1-3H3,(H2,24,27)(H,25,26,28)/t13-,18+,21-/m1/s1
InChIKeyVDEDAPHAXHSQOU-LZHZSBQWSA-N
MW435.43 g/mol
LogP2.38
Rot. Bonds7

About 4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 166159688) has the molecular formula C21H23F2N3O5 and a molecular weight of 435.43 g/mol. Its IUPAC name is 4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID166159688
Molecular FormulaC21H23F2N3O5
Molecular Weight435.43 g/mol
Exact Mass435.16
IUPAC Name4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOC[C@@]1(C)C[C@H](c2ccc(F)c(F)c2OC)[C@@H](C(=O)Nc2ccnc(C(N)=O)c2)O1
InChIInChI=1S/C21H23F2N3O5/c1-21(10-29-2)9-13(12-4-5-14(22)16(23)17(12)30-3)18(31-21)20(28)26-11-6-7-25-15(8-11)19(24)27/h4-8,13,18H,9-10H2,1-3H3,(H2,24,27)(H,25,26,28)/t13-,18+,21-/m1/s1
InChIKeyVDEDAPHAXHSQOU-LZHZSBQWSA-N
XLogP2.38
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 166159688) is 4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide is COC[C@@]1(C)C[C@H](c2ccc(F)c(F)c2OC)[C@@H](C(=O)Nc2ccnc(C(N)=O)c2)O1.
What is the InChIKey of 4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is VDEDAPHAXHSQOU-LZHZSBQWSA-N. The full InChI is InChI=1S/C21H23F2N3O5/c1-21(10-29-2)9-13(12-4-5-14(22)16(23)17(12)30-3)18(31-21)20(28)26-11-6-7-25-15(8-11)19(24)27/h4-8,13,18H,9-10H2,1-3H3,(H2,24,27)(H,25,26,28)/t13-,18+,21-/m1/s1.
What are the key properties of 4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 166159688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).