N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide

C21H28FN5O4S — CID 127045843

IUPACN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESNC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2F)NC(=O)C4)C3)CC1
InChIInChI=1S/C21H28FN5O4S/c22-18-11-19-12(8-20(28)25-19)7-17(18)21(29)24-14-9-15-1-2-16(10-14)27(15)32(30,31)26-5-3-13(23)4-6-26/h7,11,13-16H,1-6,8-10,23H2,(H,24,29)(H,25,28)/t14?,15-,16+
InChIKeyJSQSRSHRNGNEDX-MQVJKMGUSA-N
MW465.55 g/mol
LogP0.71
Rot. Bonds4

About N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide

N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 127045843) has the molecular formula C21H28FN5O4S and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide
PubChem CID127045843
Molecular FormulaC21H28FN5O4S
Molecular Weight465.55 g/mol
Exact Mass465.18
IUPAC NameN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide
SMILESNC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2F)NC(=O)C4)C3)CC1
InChIInChI=1S/C21H28FN5O4S/c22-18-11-19-12(8-20(28)25-19)7-17(18)21(29)24-14-9-15-1-2-16(10-14)27(15)32(30,31)26-5-3-13(23)4-6-26/h7,11,13-16H,1-6,8-10,23H2,(H,24,29)(H,25,28)/t14?,15-,16+
InChIKeyJSQSRSHRNGNEDX-MQVJKMGUSA-N
XLogP0.71
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide with MolForge

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Related Compounds

6-chloro-N-[(5S)-8-[[1-[3-(methylamino)propyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 178176307
N-[8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclopropyl-1,2-oxazole-5-carboxamide
CID 153443796
N-[8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethylpyridazine-3-carboxamide
CID 153443793
tert-butyl 4-[[4-[[(5S)-3-[(6-chloro-2-oxo-1,3-dihydroindole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfanylmethyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 178176302
N-(1-acetylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110715026
6-chloro-N-[1-[4-(chloromethyl)benzoyl]piperidin-4-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 154030176
2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]cyclooctane-1-carboxylic acid
CID 120532947
5-(4-cyclopropyl-3-oxopiperazin-1-yl)sulfonyl-1,3-dihydroindol-2-one
CID 110720855
N-(4-aminocyclohexyl)-2-fluoro-4-(4-fluorophenyl)benzamide;hydrochloride
CID 119475380
N-(3-methylcyclobutyl)-2-oxo-1,3-dihydroindole-5-carboxamide
CID 103720343
6-chloro-5-(4-hydroxypiperidin-1-yl)sulfonyl-1,3-dihydroindol-2-one
CID 43502850
7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
CID 43453281

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide (CID 127045843) is N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide is NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2cc4c(cc2F)NC(=O)C4)C3)CC1.
What is the InChIKey of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide?
The InChIKey is JSQSRSHRNGNEDX-MQVJKMGUSA-N. The full InChI is InChI=1S/C21H28FN5O4S/c22-18-11-19-12(8-20(28)25-19)7-17(18)21(29)24-14-9-15-1-2-16(10-14)27(15)32(30,31)26-5-3-13(23)4-6-26/h7,11,13-16H,1-6,8-10,23H2,(H,24,29)(H,25,28)/t14?,15-,16+.
What are the key properties of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide?
N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 127045843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).