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

C26H26N10O4 — CID 67294588

IUPAC(4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc([C@@H]4COC(=O)N4)nc3)cnn2c1N
InChIInChI=1S/C26H26N10O4/c1-12(37)20-21(14-6-15-3-4-16(7-14)35(15)25(38)23-29-11-30-34-23)33-24-17(9-31-36(24)22(20)27)13-2-5-18(28-8-13)19-10-40-26(39)32-19/h2,5,8-9,11,14-16,19H,3-4,6-7,10,27H2,1H3,(H,32,39)(H,29,30,34)/t14?,15-,16+,19-/m0/s1
InChIKeyMNAFBLVOKGLAKO-IYHXRUFHSA-N
MW542.56 g/mol
LogP2.03
Rot. Bonds5

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

(4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 67294588) has the molecular formula C26H26N10O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is (4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID67294588
Molecular FormulaC26H26N10O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Name(4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc([C@@H]4COC(=O)N4)nc3)cnn2c1N
InChIInChI=1S/C26H26N10O4/c1-12(37)20-21(14-6-15-3-4-16(7-14)35(15)25(38)23-29-11-30-34-23)33-24-17(9-31-36(24)22(20)27)13-2-5-18(28-8-13)19-10-40-26(39)32-19/h2,5,8-9,11,14-16,19H,3-4,6-7,10,27H2,1H3,(H,32,39)(H,29,30,34)/t14?,15-,16+,19-/m0/s1
InChIKeyMNAFBLVOKGLAKO-IYHXRUFHSA-N
XLogP2.03
TPSA186.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (CID 67294588) is (4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc([C@@H]4COC(=O)N4)nc3)cnn2c1N.
What is the InChIKey of (4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is MNAFBLVOKGLAKO-IYHXRUFHSA-N. The full InChI is InChI=1S/C26H26N10O4/c1-12(37)20-21(14-6-15-3-4-16(7-14)35(15)25(38)23-29-11-30-34-23)33-24-17(9-31-36(24)22(20)27)13-2-5-18(28-8-13)19-10-40-26(39)32-19/h2,5,8-9,11,14-16,19H,3-4,6-7,10,27H2,1H3,(H,32,39)(H,29,30,34)/t14?,15-,16+,19-/m0/s1.
What are the key properties of (4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
(4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 542.56 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67294588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).