N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide

C29H31F3N4O4 — CID 147520829

IUPACN-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(F)c(-c2nc(C(=O)Cc3cnccc3[C@H]3C[C@@H](N)[C@](C)(O)[C@@H](C)O3)ccc2F)c(F)c1
InChIInChI=1S/C29H31F3N4O4/c1-14(2)28(38)35-17-10-20(31)26(21(32)11-17)27-19(30)5-6-22(36-27)23(37)9-16-13-34-8-7-18(16)24-12-25(33)29(4,39)15(3)40-24/h5-8,10-11,13-15,24-25,39H,9,12,33H2,1-4H3,(H,35,38)/t15-,24-,25-,29-/m1/s1
InChIKeyFLDBFBIQLYNOMX-CZWUITRNSA-N
MW556.59 g/mol
LogP4.51
Rot. Bonds7

About N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide

N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide (PubChem CID 147520829) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide
PubChem CID147520829
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC NameN-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(F)c(-c2nc(C(=O)Cc3cnccc3[C@H]3C[C@@H](N)[C@](C)(O)[C@@H](C)O3)ccc2F)c(F)c1
InChIInChI=1S/C29H31F3N4O4/c1-14(2)28(38)35-17-10-20(31)26(21(32)11-17)27-19(30)5-6-22(36-27)23(37)9-16-13-34-8-7-18(16)24-12-25(33)29(4,39)15(3)40-24/h5-8,10-11,13-15,24-25,39H,9,12,33H2,1-4H3,(H,35,38)/t15-,24-,25-,29-/m1/s1
InChIKeyFLDBFBIQLYNOMX-CZWUITRNSA-N
XLogP4.51
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone
CID 159876140
2-[4-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 162166825
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R,4R,5R,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]ethanone
CID 158838912
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]ethanone
CID 159317481
2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone
CID 146790883
2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone
CID 147828522
2-[4-[(2R,4R,5S,6R)-4-amino-6-ethyl-5-hydroxyoxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 160561330
N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide
CID 147387284
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,4R,5R)-4,5-dihydroxy-6,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
CID 159586820
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone
CID 158578180
tert-butyl N-[6-[3-[[6-(4-acetamido-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate
CID 77241000
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 161293625

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide (CID 147520829) is N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cc(F)c(-c2nc(C(=O)Cc3cnccc3[C@H]3C[C@@H](N)[C@](C)(O)[C@@H](C)O3)ccc2F)c(F)c1.
What is the InChIKey of N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide?
The InChIKey is FLDBFBIQLYNOMX-CZWUITRNSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-14(2)28(38)35-17-10-20(31)26(21(32)11-17)27-19(30)5-6-22(36-27)23(37)9-16-13-34-8-7-18(16)24-12-25(33)29(4,39)15(3)40-24/h5-8,10-11,13-15,24-25,39H,9,12,33H2,1-4H3,(H,35,38)/t15-,24-,25-,29-/m1/s1.
What are the key properties of N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide?
N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide has a molecular weight of 556.59 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide is sourced from PubChem (CID 147520829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).