1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one

C25H27FN4OS2 — CID 158213998

IUPAC1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(Sc2cc(N3CC(F)(C4CC4)C3)cc(Nc3ncc(C)s3)n2)cc1
InChIInChI=1S/C25H27FN4OS2/c1-3-20(31)10-17-4-8-21(9-5-17)33-23-12-19(30-14-25(26,15-30)18-6-7-18)11-22(28-23)29-24-27-13-16(2)32-24/h4-5,8-9,11-13,18H,3,6-7,10,14-15H2,1-2H3,(H,27,28,29)
InChIKeyOYTBITWPOGFITF-UHFFFAOYSA-N
MW482.65 g/mol
LogP6.20
Rot. Bonds9

About 1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one

1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one (PubChem CID 158213998) has the molecular formula C25H27FN4OS2 and a molecular weight of 482.65 g/mol. Its IUPAC name is 1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one.

Molecular Properties

Compound Name1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one
PubChem CID158213998
Molecular FormulaC25H27FN4OS2
Molecular Weight482.65 g/mol
Exact Mass482.16
IUPAC Name1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(Sc2cc(N3CC(F)(C4CC4)C3)cc(Nc3ncc(C)s3)n2)cc1
InChIInChI=1S/C25H27FN4OS2/c1-3-20(31)10-17-4-8-21(9-5-17)33-23-12-19(30-14-25(26,15-30)18-6-7-18)11-22(28-23)29-24-27-13-16(2)32-24/h4-5,8-9,11-13,18H,3,6-7,10,14-15H2,1-2H3,(H,27,28,29)
InChIKeyOYTBITWPOGFITF-UHFFFAOYSA-N
XLogP6.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one with MolForge

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Related Compounds

(4-Amino-2-(pyridin-4-ylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54582365
(4-Amino-2-(pyridin-4-ylamino)thiazol-5-yl)(2-fluorophenyl)methanone
CID 54585256
(4-Amino-2-(pyridin-4-ylamino)thiazol-5-yl)(4-fluorophenyl)methanone
CID 54587238
1-Ethyl-7-[(5-methyl-1,3-thiazol-2-yl)amino]-3-phenyl-1,6-naphthyridin-2-one
CID 73506798
7-[[5-[2-(Dimethylamino)ethyl]-1,3-thiazol-2-yl]amino]-1-ethyl-3-phenyl-1,6-naphthyridin-2-one
CID 73506357
1-Ethyl-3-phenyl-7-(1,3-thiazol-2-ylamino)-1,6-naphthyridin-2-one
CID 118271511
N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide
CID 25052746
N-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 25095682
N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 25103434
1-[4-[4-(3-Cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
CID 58154317
1-Cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 58154318
1-[4-[4-(3-Cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
CID 58154321

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one?
The IUPAC name of 1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one (CID 158213998) is 1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one.
What is the SMILES notation for 1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one?
The canonical SMILES for 1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one is CCC(=O)Cc1ccc(Sc2cc(N3CC(F)(C4CC4)C3)cc(Nc3ncc(C)s3)n2)cc1.
What is the InChIKey of 1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one?
The InChIKey is OYTBITWPOGFITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4OS2/c1-3-20(31)10-17-4-8-21(9-5-17)33-23-12-19(30-14-25(26,15-30)18-6-7-18)11-22(28-23)29-24-27-13-16(2)32-24/h4-5,8-9,11-13,18H,3,6-7,10,14-15H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one?
1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one has a molecular weight of 482.65 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one is sourced from PubChem (CID 158213998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).