2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile

C27H22ClFN6O2S2 — CID 89192363

About 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile

2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 89192363) has the molecular formula C27H22ClFN6O2S2 and a molecular weight of 581.10 g/mol. Its IUPAC name is 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 89192363
• Molecular Formula: C27H22ClFN6O2S2
• Molecular Weight: 581.10 g/mol
• Exact Mass: 580.09
• IUPAC Name: 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(N)nc(SCc2csc(Nc3ccc(F)c(Cl)c3)n2)c(C#N)c1-c1ccc(CC[C@H](O)CO)cc1
• InChI: InChI=1S/C27H22ClFN6O2S2/c28-22-9-17(6-8-23(22)29)33-27-34-18(14-39-27)13-38-26-21(11-31)24(20(10-30)25(32)35-26)16-4-1-15(2-5-16)3-7-19(37)12-36/h1-2,4-6,8-9,14,19,36-37H,3,7,12-13H2,(H2,32,35)(H,33,34)/t19-/m0/s1
• InChIKey: RBKDPSCNJSXZDE-IBGZPJMESA-N
• XLogP: 5.64
• TPSA: 151.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.10
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile (CID 89192363) is 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2csc(Nc3ccc(F)c(Cl)c3)n2)c(C#N)c1-c1ccc(CC[C@H](O)CO)cc1.

What is the InChIKey of 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile?

The InChIKey is RBKDPSCNJSXZDE-IBGZPJMESA-N. The full InChI is InChI=1S/C27H22ClFN6O2S2/c28-22-9-17(6-8-23(22)29)33-27-34-18(14-39-27)13-38-26-21(11-31)24(20(10-30)25(32)35-26)16-4-1-15(2-5-16)3-7-19(37)12-36/h1-2,4-6,8-9,14,19,36-37H,3,7,12-13H2,(H2,32,35)(H,33,34)/t19-/m0/s1.

What are the key properties of 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile?

2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 581.10 g/mol, XLogP of 5.64, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(3S)-3,4-dihydroxybutyl]phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 89192363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).