7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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

C29H27FN6O5 — CID 143342471

IUPAC7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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)C(c1cc([C@@H](C)N)ccc1F)C[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12
InChIInChI=1S/C29H27FN6O5/c1-4-9-41-28(40)17-6-7-18-22(34-26(37)24-12-23(27(38)39)35-29-32-13-33-36(24)29)11-20(25(18)14(17)2)19-10-16(15(3)31)5-8-21(19)30/h4-8,10,12-13,15,20,22H,1,9,11,31H2,2-3H3,(H,34,37)(H,38,39)/t15-,20?,22+/m1/s1
InChIKeyIABYBUARZCHELN-BNYVMVLXSA-N
MW558.57 g/mol
LogP3.64
Rot. Bonds8

About 7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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

7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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 143342471) has the molecular formula C29H27FN6O5 and a molecular weight of 558.57 g/mol. Its IUPAC name is 7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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 Name7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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 CID143342471
Molecular FormulaC29H27FN6O5
Molecular Weight558.57 g/mol
Exact Mass558.20
IUPAC Name7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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)C(c1cc([C@@H](C)N)ccc1F)C[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12
InChIInChI=1S/C29H27FN6O5/c1-4-9-41-28(40)17-6-7-18-22(34-26(37)24-12-23(27(38)39)35-29-32-13-33-36(24)29)11-20(25(18)14(17)2)19-10-16(15(3)31)5-8-21(19)30/h4-8,10,12-13,15,20,22H,1,9,11,31H2,2-3H3,(H,34,37)(H,38,39)/t15-,20?,22+/m1/s1
InChIKeyIABYBUARZCHELN-BNYVMVLXSA-N
XLogP3.64
TPSA161.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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

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Related Compounds

(1S)-1-(4-fluorophenyl)ethanamine;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 160569117
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 59460630
prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 89033258
2-methyl-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 59461505
6-(aminomethyl)-2-methyl-4H-1,4-benzoxazin-3-one;methane;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;hydrochloride
CID 159899646
prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methyl]amino]methyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 89126424
prop-2-enyl (1S)-1-[[5-[[3-[(diaminomethylideneamino)methyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 70320194
prop-2-enyl (1S)-1-[[5-[[4-hydroxy-3-(propanoylamino)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 143344237
7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 143342172
(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
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-ethyl-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461260
prop-2-enyl (1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461297

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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 7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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 143342471) is 7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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 7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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 7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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)C(c1cc([C@@H](C)N)ccc1F)C[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.
What is the InChIKey of 7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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 IABYBUARZCHELN-BNYVMVLXSA-N. The full InChI is InChI=1S/C29H27FN6O5/c1-4-9-41-28(40)17-6-7-18-22(34-26(37)24-12-23(27(38)39)35-29-32-13-33-36(24)29)11-20(25(18)14(17)2)19-10-16(15(3)31)5-8-21(19)30/h4-8,10,12-13,15,20,22H,1,9,11,31H2,2-3H3,(H,34,37)(H,38,39)/t15-,20?,22+/m1/s1.
What are the key properties of 7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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?
7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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 558.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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 143342471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).