(1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C26H24F2N6O3 — CID 25054831

IUPAC(1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(C)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12
InChIInChI=1S/C26H24F2N6O3/c1-13-16-6-8-21(18(16)5-4-17(13)25(36)37)32-14(2)23-10-22(33-26-30-12-31-34(23)26)24(35)29-11-15-3-7-19(27)20(28)9-15/h3-5,7,9-10,12,14,21,32H,6,8,11H2,1-2H3,(H,29,35)(H,36,37)/t14?,21-/m0/s1
InChIKeyBSUGLZSDSUPYPT-YNNZGITBSA-N
MW506.51 g/mol
LogP3.68
Rot. Bonds7

About (1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25054831) has the molecular formula C26H24F2N6O3 and a molecular weight of 506.51 g/mol. Its IUPAC name is (1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25054831
Molecular FormulaC26H24F2N6O3
Molecular Weight506.51 g/mol
Exact Mass506.19
IUPAC Name(1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(C)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12
InChIInChI=1S/C26H24F2N6O3/c1-13-16-6-8-21(18(16)5-4-17(13)25(36)37)32-14(2)23-10-22(33-26-30-12-31-34(23)26)24(35)29-11-15-3-7-19(27)20(28)9-15/h3-5,7,9-10,12,14,21,32H,6,8,11H2,1-2H3,(H,29,35)(H,36,37)/t14?,21-/m0/s1
InChIKeyBSUGLZSDSUPYPT-YNNZGITBSA-N
XLogP3.68
TPSA121.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25054831) is (1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(C)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12.
What is the InChIKey of (1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is BSUGLZSDSUPYPT-YNNZGITBSA-N. The full InChI is InChI=1S/C26H24F2N6O3/c1-13-16-6-8-21(18(16)5-4-17(13)25(36)37)32-14(2)23-10-22(33-26-30-12-31-34(23)26)24(35)29-11-15-3-7-19(27)20(28)9-15/h3-5,7,9-10,12,14,21,32H,6,8,11H2,1-2H3,(H,29,35)(H,36,37)/t14?,21-/m0/s1.
What are the key properties of (1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 506.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25054831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).