2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone

C28H30F2N4O3 — CID 162266099

IUPAC2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone
SMILESCc1ccc(C(=O)Cc2cnc3c(c2N2C[C@@H](N)[C@H](O)[C@@H](C)C2)CC[C@@H]3O)nc1-c1c(F)cccc1F
InChIInChI=1S/C28H30F2N4O3/c1-14-6-8-21(33-25(14)24-18(29)4-3-5-19(24)30)23(36)10-16-11-32-26-17(7-9-22(26)35)27(16)34-12-15(2)28(37)20(31)13-34/h3-6,8,11,15,20,22,28,35,37H,7,9-10,12-13,31H2,1-2H3/t15-,20+,22-,28+/m0/s1
InChIKeyFISFRKHRQMLXSO-AFWRVMNWSA-N
MW508.57 g/mol
LogP3.28
Rot. Bonds5

About 2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone

2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone (PubChem CID 162266099) has the molecular formula C28H30F2N4O3 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone
PubChem CID162266099
Molecular FormulaC28H30F2N4O3
Molecular Weight508.57 g/mol
Exact Mass508.23
IUPAC Name2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone
SMILESCc1ccc(C(=O)Cc2cnc3c(c2N2C[C@@H](N)[C@H](O)[C@@H](C)C2)CC[C@@H]3O)nc1-c1c(F)cccc1F
InChIInChI=1S/C28H30F2N4O3/c1-14-6-8-21(33-25(14)24-18(29)4-3-5-19(24)30)23(36)10-16-11-32-26-17(7-9-22(26)35)27(16)34-12-15(2)28(37)20(31)13-34/h3-6,8,11,15,20,22,28,35,37H,7,9-10,12-13,31H2,1-2H3/t15-,20+,22-,28+/m0/s1
InChIKeyFISFRKHRQMLXSO-AFWRVMNWSA-N
XLogP3.28
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone?
The IUPAC name of 2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone (CID 162266099) is 2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone?
The canonical SMILES for 2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone is Cc1ccc(C(=O)Cc2cnc3c(c2N2C[C@@H](N)[C@H](O)[C@@H](C)C2)CC[C@@H]3O)nc1-c1c(F)cccc1F.
What is the InChIKey of 2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone?
The InChIKey is FISFRKHRQMLXSO-AFWRVMNWSA-N. The full InChI is InChI=1S/C28H30F2N4O3/c1-14-6-8-21(33-25(14)24-18(29)4-3-5-19(24)30)23(36)10-16-11-32-26-17(7-9-22(26)35)27(16)34-12-15(2)28(37)20(31)13-34/h3-6,8,11,15,20,22,28,35,37H,7,9-10,12-13,31H2,1-2H3/t15-,20+,22-,28+/m0/s1.
What are the key properties of 2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone?
2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone has a molecular weight of 508.57 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-1-[6-(2,6-difluorophenyl)-5-methyl-2-pyridinyl]ethanone is sourced from PubChem (CID 162266099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).