N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C25H23F3N4O3 — CID 56599546

IUPACN-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@]1(O)[C@@H](N)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)OC12CC2
InChIInChI=1S/C25H23F3N4O3/c1-24(34)20(29)11-19(35-25(24)8-9-25)13-7-10-30-12-18(13)32-23(33)17-6-5-16(28)22(31-17)21-14(26)3-2-4-15(21)27/h2-7,10,12,19-20,34H,8-9,11,29H2,1H3,(H,32,33)/t19-,20-,24+/m0/s1
InChIKeyPYWZUTAYDXDQLQ-MZLICYQSSA-N
MW484.48 g/mol
LogP3.89
Rot. Bonds4

About N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 56599546) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID56599546
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC NameN-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@]1(O)[C@@H](N)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)OC12CC2
InChIInChI=1S/C25H23F3N4O3/c1-24(34)20(29)11-19(35-25(24)8-9-25)13-7-10-30-12-18(13)32-23(33)17-6-5-16(28)22(31-17)21-14(26)3-2-4-15(21)27/h2-7,10,12,19-20,34H,8-9,11,29H2,1H3,(H,32,33)/t19-,20-,24+/m0/s1
InChIKeyPYWZUTAYDXDQLQ-MZLICYQSSA-N
XLogP3.89
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 56599546) is N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@@]1(O)[C@@H](N)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)OC12CC2.
What is the InChIKey of N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is PYWZUTAYDXDQLQ-MZLICYQSSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-24(34)20(29)11-19(35-25(24)8-9-25)13-7-10-30-12-18(13)32-23(33)17-6-5-16(28)22(31-17)21-14(26)3-2-4-15(21)27/h2-7,10,12,19-20,34H,8-9,11,29H2,1H3,(H,32,33)/t19-,20-,24+/m0/s1.
What are the key properties of N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 56599546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).