7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C24H20FN7O3 — CID 59462126

IUPAC7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(F)c2)nc2ncnn12
InChIInChI=1S/C24H20FN7O3/c1-13(33)15-2-4-17-16(9-15)3-5-18(17)30-23(35)20-10-19(31-24-28-12-29-32(20)24)22(34)27-11-14-6-7-26-21(25)8-14/h2,4,6-10,12,18H,3,5,11H2,1H3,(H,27,34)(H,30,35)/t18-/m0/s1
InChIKeyLUWOEEXRFZAZJD-SFHVURJKSA-N
MW473.47 g/mol
LogP2.21
Rot. Bonds6

About 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462126) has the molecular formula C24H20FN7O3 and a molecular weight of 473.47 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462126
Molecular FormulaC24H20FN7O3
Molecular Weight473.47 g/mol
Exact Mass473.16
IUPAC Name7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(F)c2)nc2ncnn12
InChIInChI=1S/C24H20FN7O3/c1-13(33)15-2-4-17-16(9-15)3-5-18(17)30-23(35)20-10-19(31-24-28-12-29-32(20)24)22(34)27-11-14-6-7-26-21(25)8-14/h2,4,6-10,12,18H,3,5,11H2,1H3,(H,27,34)(H,30,35)/t18-/m0/s1
InChIKeyLUWOEEXRFZAZJD-SFHVURJKSA-N
XLogP2.21
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462126) is 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(F)c2)nc2ncnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is LUWOEEXRFZAZJD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20FN7O3/c1-13(33)15-2-4-17-16(9-15)3-5-18(17)30-23(35)20-10-19(31-24-28-12-29-32(20)24)22(34)27-11-14-6-7-26-21(25)8-14/h2,4,6-10,12,18H,3,5,11H2,1H3,(H,27,34)(H,30,35)/t18-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 473.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).