ethyl N-[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]carbamate

C26H28N10O4 — CID 67294944

IUPACethyl N-[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]carbamate
SMILESCCOC(=O)Nc1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1
InChIInChI=1S/C26H28N10O4/c1-3-40-26(39)32-19-7-4-14(10-28-19)18-11-31-36-22(27)20(13(2)37)21(33-24(18)36)15-8-16-5-6-17(9-15)35(16)25(38)23-29-12-30-34-23/h4,7,10-12,15-17H,3,5-6,8-9,27H2,1-2H3,(H,28,32,39)(H,29,30,34)/t15?,16-,17+
InChIKeyGIOHVXVHILTXDJ-ALOPSCKCSA-N
MW544.58 g/mol
LogP2.81
Rot. Bonds6

About ethyl N-[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]carbamate

ethyl N-[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]carbamate (PubChem CID 67294944) has the molecular formula C26H28N10O4 and a molecular weight of 544.58 g/mol. Its IUPAC name is ethyl N-[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]carbamate.

Molecular Properties

Compound Nameethyl N-[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]carbamate
PubChem CID67294944
Molecular FormulaC26H28N10O4
Molecular Weight544.58 g/mol
Exact Mass544.23
IUPAC Nameethyl N-[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]carbamate
SMILESCCOC(=O)Nc1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1
InChIInChI=1S/C26H28N10O4/c1-3-40-26(39)32-19-7-4-14(10-28-19)18-11-31-36-22(27)20(13(2)37)21(33-24(18)36)15-8-16-5-6-17(9-15)35(16)25(38)23-29-12-30-34-23/h4,7,10-12,15-17H,3,5-6,8-9,27H2,1-2H3,(H,28,32,39)(H,29,30,34)/t15?,16-,17+
InChIKeyGIOHVXVHILTXDJ-ALOPSCKCSA-N
XLogP2.81
TPSA186.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze ethyl N-[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[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]carbamate?
The IUPAC name of ethyl N-[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]carbamate (CID 67294944) is ethyl N-[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]carbamate.
What is the SMILES notation for ethyl N-[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]carbamate?
The canonical SMILES for ethyl N-[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]carbamate is CCOC(=O)Nc1ccc(-c2cnn3c(N)c(C(C)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1.
What is the InChIKey of ethyl N-[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]carbamate?
The InChIKey is GIOHVXVHILTXDJ-ALOPSCKCSA-N. The full InChI is InChI=1S/C26H28N10O4/c1-3-40-26(39)32-19-7-4-14(10-28-19)18-11-31-36-22(27)20(13(2)37)21(33-24(18)36)15-8-16-5-6-17(9-15)35(16)25(38)23-29-12-30-34-23/h4,7,10-12,15-17H,3,5-6,8-9,27H2,1-2H3,(H,28,32,39)(H,29,30,34)/t15?,16-,17+.
What are the key properties of ethyl N-[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]carbamate?
ethyl N-[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]carbamate has a molecular weight of 544.58 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[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]carbamate is sourced from PubChem (CID 67294944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).