N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide

C23H21F4N5OS — CID 170608061

IUPACN-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide
SMILESC=C(c1c(F)ccc(F)c1NS(=O)c1cc[nH]c1)N1CCN(c2ncc(F)cc2F)CC12CC2
InChIInChI=1S/C23H21F4N5OS/c1-14(20-17(25)2-3-18(26)21(20)30-34(33)16-4-7-28-12-16)32-9-8-31(13-23(32)5-6-23)22-19(27)10-15(24)11-29-22/h2-4,7,10-12,28,30H,1,5-6,8-9,13H2
InChIKeyDJDFOTNAJYNTPR-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.43
Rot. Bonds6

About N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide

N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide (PubChem CID 170608061) has the molecular formula C23H21F4N5OS and a molecular weight of 491.51 g/mol. Its IUPAC name is N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide.

Molecular Properties

Compound NameN-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide
PubChem CID170608061
Molecular FormulaC23H21F4N5OS
Molecular Weight491.51 g/mol
Exact Mass491.14
IUPAC NameN-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide
SMILESC=C(c1c(F)ccc(F)c1NS(=O)c1cc[nH]c1)N1CCN(c2ncc(F)cc2F)CC12CC2
InChIInChI=1S/C23H21F4N5OS/c1-14(20-17(25)2-3-18(26)21(20)30-34(33)16-4-7-28-12-16)32-9-8-31(13-23(32)5-6-23)22-19(27)10-15(24)11-29-22/h2-4,7,10-12,28,30H,1,5-6,8-9,13H2
InChIKeyDJDFOTNAJYNTPR-UHFFFAOYSA-N
XLogP4.43
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide with MolForge

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Related Compounds

N-[(Z)-[(2,6-dichloro-4-fluorophenyl)-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]methylidene]amino]-4-methylbenzenesulfonamide
CID 170607539
N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide
CID 170607896
2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid
CID 123654617
[2-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-5-fluoroanilino] (NZ)-N-(aminomethylidene)-N'-hydroxycarbamimidothioate
CID 170607881
1-(3,5-difluoro-2-pyridinyl)piperidin-4-ol
CID 112676295
8-(3,5-difluoro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 112675459
[1-(3,5-difluoro-2-pyridinyl)-4-methylpiperidin-4-yl]methanamine
CID 107160431
1-(5-chloro-3-fluoro-2-pyridinyl)-3-methylpyrrolidin-3-ol
CID 103738622
(3-hydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123709955
[1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 70808205
5-fluoro-2-(3-methoxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 114034557
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide?
The IUPAC name of N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide (CID 170608061) is N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide.
What is the SMILES notation for N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide?
The canonical SMILES for N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide is C=C(c1c(F)ccc(F)c1NS(=O)c1cc[nH]c1)N1CCN(c2ncc(F)cc2F)CC12CC2.
What is the InChIKey of N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide?
The InChIKey is DJDFOTNAJYNTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5OS/c1-14(20-17(25)2-3-18(26)21(20)30-34(33)16-4-7-28-12-16)32-9-8-31(13-23(32)5-6-23)22-19(27)10-15(24)11-29-22/h2-4,7,10-12,28,30H,1,5-6,8-9,13H2.
What are the key properties of N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide?
N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide has a molecular weight of 491.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]ethenyl]-3,6-difluorophenyl]-1H-pyrrole-3-sulfinamide is sourced from PubChem (CID 170608061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).