N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C30H25F3N8O6S — CID 158740822

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.O=C(NCc1ccc2nsnc2c1)C(F)(F)F
InChIInChI=1S/C21H19N5O5.C9H6F3N3OS/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21;10-9(11,12)8(16)13-4-5-1-2-6-7(3-5)15-17-14-6/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29);1-3H,4H2,(H,13,16)/t15-;/m0./s1
InChIKeyIMGRNXJVCQRQNU-RSAXXLAASA-N
MW682.64 g/mol
LogP3.76
Rot. Bonds8

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 158740822) has the molecular formula C30H25F3N8O6S and a molecular weight of 682.64 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID158740822
Molecular FormulaC30H25F3N8O6S
Molecular Weight682.64 g/mol
Exact Mass682.16
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.O=C(NCc1ccc2nsnc2c1)C(F)(F)F
InChIInChI=1S/C21H19N5O5.C9H6F3N3OS/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21;10-9(11,12)8(16)13-4-5-1-2-6-7(3-5)15-17-14-6/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29);1-3H,4H2,(H,13,16)/t15-;/m0./s1
InChIKeyIMGRNXJVCQRQNU-RSAXXLAASA-N
XLogP3.76
TPSA190.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.64
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[[5-[(3-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001337
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25054573
(1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25054574
(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25055081
3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59254380
prop-2-enyl (1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59460573
3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59460579
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460729
tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59460731
(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460773
7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59460801
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460881

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 158740822) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.O=C(NCc1ccc2nsnc2c1)C(F)(F)F.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is IMGRNXJVCQRQNU-RSAXXLAASA-N. The full InChI is InChI=1S/C21H19N5O5.C9H6F3N3OS/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21;10-9(11,12)8(16)13-4-5-1-2-6-7(3-5)15-17-14-6/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29);1-3H,4H2,(H,13,16)/t15-;/m0./s1.
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 682.64 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 158740822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).