1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C25H24F3N9O3 — CID 71135040

IUPAC1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(CC[C@H]2CC(C)=CN2C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C25H24F3N9O3/c1-12-7-15(36(10-12)24(40)22-31-11-32-35-22)4-6-17-19(13(2)38)21(29)37-23(34-17)16(9-33-37)14-3-5-18(30-8-14)20(39)25(26,27)28/h3,5,8-11,15,20,39H,4,6-7,29H2,1-2H3,(H,31,32,35)/t15-,20?/m0/s1
InChIKeyUOWPNIFDKPRBBL-OOJLDXBWSA-N
MW555.52 g/mol
LogP3.04
Rot. Bonds7

About 1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71135040) has the molecular formula C25H24F3N9O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is 1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID71135040
Molecular FormulaC25H24F3N9O3
Molecular Weight555.52 g/mol
Exact Mass555.20
IUPAC Name1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(CC[C@H]2CC(C)=CN2C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C25H24F3N9O3/c1-12-7-15(36(10-12)24(40)22-31-11-32-35-22)4-6-17-19(13(2)38)21(29)37-23(34-17)16(9-33-37)14-3-5-18(30-8-14)20(39)25(26,27)28/h3,5,8-11,15,20,39H,4,6-7,29H2,1-2H3,(H,31,32,35)/t15-,20?/m0/s1
InChIKeyUOWPNIFDKPRBBL-OOJLDXBWSA-N
XLogP3.04
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71135040) is 1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(CC[C@H]2CC(C)=CN2C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is UOWPNIFDKPRBBL-OOJLDXBWSA-N. The full InChI is InChI=1S/C25H24F3N9O3/c1-12-7-15(36(10-12)24(40)22-31-11-32-35-22)4-6-17-19(13(2)38)21(29)37-23(34-17)16(9-33-37)14-3-5-18(30-8-14)20(39)25(26,27)28/h3,5,8-11,15,20,39H,4,6-7,29H2,1-2H3,(H,31,32,35)/t15-,20?/m0/s1.
What are the key properties of 1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 555.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[2-[(2S)-4-methyl-1-(1H-1,2,4-triazole-5-carbonyl)-2,3-dihydropyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71135040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).