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

C24H26FN5OS2 — CID 25052746

IUPACN-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2cc(N3CC(F)(C4CC4)C3)cc(Nc3ncc(C)s3)n2)cc1
InChIInChI=1S/C24H26FN5OS2/c1-3-21(31)27-17-6-8-19(9-7-17)33-22-11-18(30-13-24(25,14-30)16-4-5-16)10-20(28-22)29-23-26-12-15(2)32-23/h6-12,16H,3-5,13-14H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyGYQBMOFTCZMDEM-UHFFFAOYSA-N
MW483.64 g/mol
LogP6.03
Rot. Bonds8

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

N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide (PubChem CID 25052746) has the molecular formula C24H26FN5OS2 and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide
PubChem CID25052746
Molecular FormulaC24H26FN5OS2
Molecular Weight483.64 g/mol
Exact Mass483.16
IUPAC NameN-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2cc(N3CC(F)(C4CC4)C3)cc(Nc3ncc(C)s3)n2)cc1
InChIInChI=1S/C24H26FN5OS2/c1-3-21(31)27-17-6-8-19(9-7-17)33-22-11-18(30-13-24(25,14-30)16-4-5-16)10-20(28-22)29-23-26-12-15(2)32-23/h6-12,16H,3-5,13-14H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyGYQBMOFTCZMDEM-UHFFFAOYSA-N
XLogP6.03
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide?
The IUPAC name of 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) is N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide?
The canonical SMILES for N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide is CCC(=O)Nc1ccc(Sc2cc(N3CC(F)(C4CC4)C3)cc(Nc3ncc(C)s3)n2)cc1.
What is the InChIKey of N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide?
The InChIKey is GYQBMOFTCZMDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5OS2/c1-3-21(31)27-17-6-8-19(9-7-17)33-22-11-18(30-13-24(25,14-30)16-4-5-16)10-20(28-22)29-23-26-12-15(2)32-23/h6-12,16H,3-5,13-14H2,1-2H3,(H,27,31)(H,26,28,29).
What are the key properties of N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide?
N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide has a molecular weight of 483.64 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide is sourced from PubChem (CID 25052746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).