methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C26H24FN7O4 — CID 59460608

IUPACmethyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2nc(N)nn12
InChIInChI=1S/C26H24FN7O4/c1-13-9-14(3-7-18(13)27)12-29-22(35)20-11-21(34-26(31-20)32-25(28)33-34)23(36)30-19-8-5-15-10-16(24(37)38-2)4-6-17(15)19/h3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H2,28,33)(H,29,35)(H,30,36)/t19-/m0/s1
InChIKeySUIKIDZHNKTGLL-IBGZPJMESA-N
MW517.52 g/mol
LogP2.29
Rot. Bonds6

About methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59460608) has the molecular formula C26H24FN7O4 and a molecular weight of 517.52 g/mol. Its IUPAC name is methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59460608
Molecular FormulaC26H24FN7O4
Molecular Weight517.52 g/mol
Exact Mass517.19
IUPAC Namemethyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2nc(N)nn12
InChIInChI=1S/C26H24FN7O4/c1-13-9-14(3-7-18(13)27)12-29-22(35)20-11-21(34-26(31-20)32-25(28)33-34)23(36)30-19-8-5-15-10-16(24(37)38-2)4-6-17(15)19/h3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H2,28,33)(H,29,35)(H,30,36)/t19-/m0/s1
InChIKeySUIKIDZHNKTGLL-IBGZPJMESA-N
XLogP2.29
TPSA153.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 59460608) is methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2nc(N)nn12.
What is the InChIKey of methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is SUIKIDZHNKTGLL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24FN7O4/c1-13-9-14(3-7-18(13)27)12-29-22(35)20-11-21(34-26(31-20)32-25(28)33-34)23(36)30-19-8-5-15-10-16(24(37)38-2)4-6-17(15)19/h3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H2,28,33)(H,29,35)(H,30,36)/t19-/m0/s1.
What are the key properties of methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 517.52 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[[2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59460608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).