N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide

C26H26F3N5O2S — CID 86726781

IUPACN-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCSc1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CCC[C@H](N)C3)CCC4O)ccc2F)c(F)c1
InChIInChI=1S/C26H26F3N5O2S/c1-37-14-9-17(28)22(18(29)10-14)24-16(27)5-6-19(32-24)26(36)33-20-11-31-23-15(4-7-21(23)35)25(20)34-8-2-3-13(30)12-34/h5-6,9-11,13,21,35H,2-4,7-8,12,30H2,1H3,(H,33,36)/t13-,21?/m0/s1
InChIKeyNSKSRXXALKXRBF-JRTLGTJJSA-N
MW529.59 g/mol
LogP4.44
Rot. Bonds5

About N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 86726781) has the molecular formula C26H26F3N5O2S and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide
PubChem CID86726781
Molecular FormulaC26H26F3N5O2S
Molecular Weight529.59 g/mol
Exact Mass529.18
IUPAC NameN-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCSc1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CCC[C@H](N)C3)CCC4O)ccc2F)c(F)c1
InChIInChI=1S/C26H26F3N5O2S/c1-37-14-9-17(28)22(18(29)10-14)24-16(27)5-6-19(32-24)26(36)33-20-11-31-23-15(4-7-21(23)35)25(20)34-8-2-3-13(30)12-34/h5-6,9-11,13,21,35H,2-4,7-8,12,30H2,1H3,(H,33,36)/t13-,21?/m0/s1
InChIKeyNSKSRXXALKXRBF-JRTLGTJJSA-N
XLogP4.44
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide (CID 86726781) is N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide is CSc1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CCC[C@H](N)C3)CCC4O)ccc2F)c(F)c1.
What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is NSKSRXXALKXRBF-JRTLGTJJSA-N. The full InChI is InChI=1S/C26H26F3N5O2S/c1-37-14-9-17(28)22(18(29)10-14)24-16(27)5-6-19(32-24)26(36)33-20-11-31-23-15(4-7-21(23)35)25(20)34-8-2-3-13(30)12-34/h5-6,9-11,13,21,35H,2-4,7-8,12,30H2,1H3,(H,33,36)/t13-,21?/m0/s1.
What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-aminopiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 86726781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).