N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane

C31H38F3N9O5 — CID 177160182

IUPACN-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane
SMILESC=C(CC)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nn(N3CCCC3)nc21.CC(F)(F)F
InChIInChI=1S/C29H35N9O5.C2H3F3/c1-4-18(3)31-22(40)16-37-20(5-2)25(26(41)24-28(37)33-38(32-24)36-10-6-7-11-36)34-12-14-35(15-13-34)29(42)23-21(39)9-8-19-27(23)43-17-30-19;1-2(3,4)5/h8-9,17,39H,3-7,10-16H2,1-2H3,(H,31,40);1H3
InChIKeyUPHRWKSEUGPPTH-UHFFFAOYSA-N
MW673.70 g/mol
LogP3.30
Rot. Bonds8

About N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane

N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane (PubChem CID 177160182) has the molecular formula C31H38F3N9O5 and a molecular weight of 673.70 g/mol. Its IUPAC name is N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane.

Molecular Properties

Compound NameN-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane
PubChem CID177160182
Molecular FormulaC31H38F3N9O5
Molecular Weight673.70 g/mol
Exact Mass673.29
IUPAC NameN-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane
SMILESC=C(CC)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nn(N3CCCC3)nc21.CC(F)(F)F
InChIInChI=1S/C29H35N9O5.C2H3F3/c1-4-18(3)31-22(40)16-37-20(5-2)25(26(41)24-28(37)33-38(32-24)36-10-6-7-11-36)34-12-14-35(15-13-34)29(42)23-21(39)9-8-19-27(23)43-17-30-19;1-2(3,4)5/h8-9,17,39H,3-7,10-16H2,1-2H3,(H,31,40);1H3
InChIKeyUPHRWKSEUGPPTH-UHFFFAOYSA-N
XLogP3.30
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.70
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane?
The IUPAC name of N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane (CID 177160182) is N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane.
What is the SMILES notation for N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane?
The canonical SMILES for N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane is C=C(CC)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nn(N3CCCC3)nc21.CC(F)(F)F.
What is the InChIKey of N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane?
The InChIKey is UPHRWKSEUGPPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O5.C2H3F3/c1-4-18(3)31-22(40)16-37-20(5-2)25(26(41)24-28(37)33-38(32-24)36-10-6-7-11-36)34-12-14-35(15-13-34)29(42)23-21(39)9-8-19-27(23)43-17-30-19;1-2(3,4)5/h8-9,17,39H,3-7,10-16H2,1-2H3,(H,31,40);1H3.
What are the key properties of N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane?
N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane has a molecular weight of 673.70 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yltriazolo[4,5-b]pyridin-4-yl]acetamide;1,1,1-trifluoroethane is sourced from PubChem (CID 177160182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).