(3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide

C19H16F2N6O4S — CID 176812886

IUPAC(3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESCn1cnc2ncc(Oc3c(F)ccc(NS(=O)(=O)N4CC[C@H](F)C4)c3C#N)cc2c1=O
InChIInChI=1S/C19H16F2N6O4S/c1-26-10-24-18-13(19(26)28)6-12(8-23-18)31-17-14(7-22)16(3-2-15(17)21)25-32(29,30)27-5-4-11(20)9-27/h2-3,6,8,10-11,25H,4-5,9H2,1H3/t11-/m0/s1
InChIKeyVUMMSYXBGKBCOE-NSHDSACASA-N
MW462.44 g/mol
LogP1.83
Rot. Bonds5

About (3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide

(3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 176812886) has the molecular formula C19H16F2N6O4S and a molecular weight of 462.44 g/mol. Its IUPAC name is (3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID176812886
Molecular FormulaC19H16F2N6O4S
Molecular Weight462.44 g/mol
Exact Mass462.09
IUPAC Name(3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESCn1cnc2ncc(Oc3c(F)ccc(NS(=O)(=O)N4CC[C@H](F)C4)c3C#N)cc2c1=O
InChIInChI=1S/C19H16F2N6O4S/c1-26-10-24-18-13(19(26)28)6-12(8-23-18)31-17-14(7-22)16(3-2-15(17)21)25-32(29,30)27-5-4-11(20)9-27/h2-3,6,8,10-11,25H,4-5,9H2,1H3/t11-/m0/s1
InChIKeyVUMMSYXBGKBCOE-NSHDSACASA-N
XLogP1.83
TPSA130.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide with MolForge

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Related Compounds

(3R)-N-[2-cyano-4-fluoro-3-(3-methylbenzimidazol-5-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 176812893
(3R)-N-[3-[3-(4-bromocyclohexyl)-4-oxoquinazolin-6-yl]oxy-2-cyano-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171470689
N-[2-cyano-4-fluoro-3-(4-oxo-3-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
CID 176812859
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
CID 176812910
N-[2-cyano-4-fluoro-3-[4-oxo-3-(4-piperazin-1-ylphenyl)quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride
CID 171429591
(3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 176812795
N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 174316002
(3R)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 174224569
N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812879
N-[2-cyano-3-[3-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-4-yl]-7-azaspiro[3.5]nonan-2-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 177011770
(3R)-N-[2-cyano-3-[3-[4-[4-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 174224594

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of (3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 176812886) is (3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for (3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for (3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide is Cn1cnc2ncc(Oc3c(F)ccc(NS(=O)(=O)N4CC[C@H](F)C4)c3C#N)cc2c1=O.
What is the InChIKey of (3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is VUMMSYXBGKBCOE-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F2N6O4S/c1-26-10-24-18-13(19(26)28)6-12(8-23-18)31-17-14(7-22)16(3-2-15(17)21)25-32(29,30)27-5-4-11(20)9-27/h2-3,6,8,10-11,25H,4-5,9H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 462.44 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 176812886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).