1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C26H24FN11O2 — CID 67295378

IUPAC1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnc(-c4ccn[nH]4)c(F)c3)cnn2c1N
InChIInChI=1S/C26H24FN11O2/c1-12(39)20-21(13-6-15-2-3-16(7-13)37(15)26(40)24-30-11-32-36-24)34-25-17(10-33-38(25)23(20)28)14-8-18(27)22(29-9-14)19-4-5-31-35-19/h4-5,8-11,13,15-16H,2-3,6-7,28H2,1H3,(H,31,35)(H,30,32,36)/t13?,15-,16+
InChIKeyRNVCOSHIYXQYGM-VHRNVKJDSA-N
MW541.55 g/mol
LogP2.77
Rot. Bonds5

About 1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67295378) has the molecular formula C26H24FN11O2 and a molecular weight of 541.55 g/mol. Its IUPAC name is 1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67295378
Molecular FormulaC26H24FN11O2
Molecular Weight541.55 g/mol
Exact Mass541.21
IUPAC Name1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnc(-c4ccn[nH]4)c(F)c3)cnn2c1N
InChIInChI=1S/C26H24FN11O2/c1-12(39)20-21(13-6-15-2-3-16(7-13)37(15)26(40)24-30-11-32-36-24)34-25-17(10-33-38(25)23(20)28)14-8-18(27)22(29-9-14)19-4-5-31-35-19/h4-5,8-11,13,15-16H,2-3,6-7,28H2,1H3,(H,31,35)(H,30,32,36)/t13?,15-,16+
InChIKeyRNVCOSHIYXQYGM-VHRNVKJDSA-N
XLogP2.77
TPSA176.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]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-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67295378) is 1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnc(-c4ccn[nH]4)c(F)c3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is RNVCOSHIYXQYGM-VHRNVKJDSA-N. The full InChI is InChI=1S/C26H24FN11O2/c1-12(39)20-21(13-6-15-2-3-16(7-13)37(15)26(40)24-30-11-32-36-24)34-25-17(10-33-38(25)23(20)28)14-8-18(27)22(29-9-14)19-4-5-31-35-19/h4-5,8-11,13,15-16H,2-3,6-7,28H2,1H3,(H,31,35)(H,30,32,36)/t13?,15-,16+.
What are the key properties of 1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 541.55 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67295378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).