1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one

C20H17ClF2N2O2S — CID 161447329

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
SMILESCc1nc2c(C3CC3)c(CC(=O)Cc3ccc(OC(F)F)c(Cl)c3)cnc2s1
InChIInChI=1S/C20H17ClF2N2O2S/c1-10-25-18-17(12-3-4-12)13(9-24-19(18)28-10)8-14(26)6-11-2-5-16(15(21)7-11)27-20(22)23/h2,5,7,9,12,20H,3-4,6,8H2,1H3
InChIKeyWABHMWPFGACQOT-UHFFFAOYSA-N
MW422.88 g/mol
LogP5.49
Rot. Bonds7

About 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one (PubChem CID 161447329) has the molecular formula C20H17ClF2N2O2S and a molecular weight of 422.88 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
PubChem CID161447329
Molecular FormulaC20H17ClF2N2O2S
Molecular Weight422.88 g/mol
Exact Mass422.07
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
SMILESCc1nc2c(C3CC3)c(CC(=O)Cc3ccc(OC(F)F)c(Cl)c3)cnc2s1
InChIInChI=1S/C20H17ClF2N2O2S/c1-10-25-18-17(12-3-4-12)13(9-24-19(18)28-10)8-14(26)6-11-2-5-16(15(21)7-11)27-20(22)23/h2,5,7,9,12,20H,3-4,6,8H2,1H3
InChIKeyWABHMWPFGACQOT-UHFFFAOYSA-N
XLogP5.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.88
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one (CID 161447329) is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one is Cc1nc2c(C3CC3)c(CC(=O)Cc3ccc(OC(F)F)c(Cl)c3)cnc2s1.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
The InChIKey is WABHMWPFGACQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O2S/c1-10-25-18-17(12-3-4-12)13(9-24-19(18)28-10)8-14(26)6-11-2-5-16(15(21)7-11)27-20(22)23/h2,5,7,9,12,20H,3-4,6,8H2,1H3.
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one has a molecular weight of 422.88 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one is sourced from PubChem (CID 161447329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).