N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C25H22F3N5O3 — CID 56601538

IUPACN-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESN[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)O[C@@H]2CCC(=O)N[C@@H]12
InChIInChI=1S/C25H22F3N5O3/c26-13-2-1-3-14(27)22(13)23-15(28)4-5-17(31-23)25(35)32-18-11-30-9-8-12(18)20-10-16(29)24-19(36-20)6-7-21(34)33-24/h1-5,8-9,11,16,19-20,24H,6-7,10,29H2,(H,32,35)(H,33,34)/t16-,19-,20-,24+/m1/s1
InChIKeyPEGUAZNCGDQPLI-YBNJHJSASA-N
MW497.48 g/mol
LogP3.25
Rot. Bonds4

About N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 56601538) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID56601538
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC NameN-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESN[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)O[C@@H]2CCC(=O)N[C@@H]12
InChIInChI=1S/C25H22F3N5O3/c26-13-2-1-3-14(27)22(13)23-15(28)4-5-17(31-23)25(35)32-18-11-30-9-8-12(18)20-10-16(29)24-19(36-20)6-7-21(34)33-24/h1-5,8-9,11,16,19-20,24H,6-7,10,29H2,(H,32,35)(H,33,34)/t16-,19-,20-,24+/m1/s1
InChIKeyPEGUAZNCGDQPLI-YBNJHJSASA-N
XLogP3.25
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

Palinavir
CID 72981
N-[(1R)-1-(5-Fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydroisoxazol-3-yl]benzamide
CID 66895517
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 72548436
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 91937592
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937654
US10377770, Example 105
CID 129271589
US10377770, Example 104
CID 129271593
US10377770, Example 31
CID 129271606
US10377770, Example 514
CID 129271730
US10377770, Example 106
CID 129271915
US10377770, Example 35
CID 129271921
US10377770, Example 36
CID 129271922

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 56601538) is N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is N[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)O[C@@H]2CCC(=O)N[C@@H]12.
What is the InChIKey of N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is PEGUAZNCGDQPLI-YBNJHJSASA-N. The full InChI is InChI=1S/C25H22F3N5O3/c26-13-2-1-3-14(27)22(13)23-15(28)4-5-17(31-23)25(35)32-18-11-30-9-8-12(18)20-10-16(29)24-19(36-20)6-7-21(34)33-24/h1-5,8-9,11,16,19-20,24H,6-7,10,29H2,(H,32,35)(H,33,34)/t16-,19-,20-,24+/m1/s1.
What are the key properties of N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,4R,4aS,8aR)-4-amino-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 56601538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).