N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride

C27H27Cl2F3N6O4 — CID 172632490

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride
SMILESCCc1c(N2CCNCC2)c(=O)c2oc(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.Cl
InChIInChI=1S/C27H26ClF3N6O4.ClH/c1-3-19-22(36-10-8-32-9-11-36)23(39)24-25(35-26(41-24)15-6-7-33-21(12-15)40-2)37(19)14-20(38)34-18-5-4-16(13-17(18)28)27(29,30)31;/h4-7,12-13,32H,3,8-11,14H2,1-2H3,(H,34,38);1H
InChIKeyWSYMTKMFQITLMH-UHFFFAOYSA-N
MW627.45 g/mol
LogP4.76
Rot. Bonds7

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride (PubChem CID 172632490) has the molecular formula C27H27Cl2F3N6O4 and a molecular weight of 627.45 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride
PubChem CID172632490
Molecular FormulaC27H27Cl2F3N6O4
Molecular Weight627.45 g/mol
Exact Mass626.14
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride
SMILESCCc1c(N2CCNCC2)c(=O)c2oc(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.Cl
InChIInChI=1S/C27H26ClF3N6O4.ClH/c1-3-19-22(36-10-8-32-9-11-36)23(39)24-25(35-26(41-24)15-6-7-33-21(12-15)40-2)37(19)14-20(38)34-18-5-4-16(13-17(18)28)27(29,30)31;/h4-7,12-13,32H,3,8-11,14H2,1-2H3,(H,34,38);1H
InChIKeyWSYMTKMFQITLMH-UHFFFAOYSA-N
XLogP4.76
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride with MolForge

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Related Compounds

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CID 172629521
CID 172629739
CID 172629739
CID 172632488
CID 172632488
CID 172632491
CID 172632491
CID 172632493
CID 172632493
CID 172632494
CID 172632494
CID 172632500
CID 172632500
CID 172632508
CID 172632508
CID 172632518
CID 172632518

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride (CID 172632490) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride is CCc1c(N2CCNCC2)c(=O)c2oc(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride?
The InChIKey is WSYMTKMFQITLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O4.ClH/c1-3-19-22(36-10-8-32-9-11-36)23(39)24-25(35-26(41-24)15-6-7-33-21(12-15)40-2)37(19)14-20(38)34-18-5-4-16(13-17(18)28)27(29,30)31;/h4-7,12-13,32H,3,8-11,14H2,1-2H3,(H,34,38);1H.
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride has a molecular weight of 627.45 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide;hydrochloride is sourced from PubChem (CID 172632490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).