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

C30H26F2N8O2 — CID 71115659

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

1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71115659) has the molecular formula C30H26F2N8O2 and a molecular weight of 568.59 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 71115659
• Molecular Formula: C30H26F2N8O2
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.21
• IUPAC Name: 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccn[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
• InChI: InChI=1S/C30H26F2N8O2/c1-15(41)26-27(17-10-19-4-5-20(11-17)39(19)30(42)25-8-9-35-38-25)37-29-22(14-36-40(29)28(26)33)16-2-7-24(34-13-16)21-6-3-18(31)12-23(21)32/h2-3,6-9,12-14,17,19-20H,4-5,10-11,33H2,1H3,(H,35,38)/t17?,19-,20+
• InChIKey: NZNOKGOTXYUOJN-CTXDPNEZSA-N
• XLogP: 4.80
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-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-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71115659) is 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-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-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-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-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-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)c2ccn[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N.

What is the InChIKey of 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is NZNOKGOTXYUOJN-CTXDPNEZSA-N. The full InChI is InChI=1S/C30H26F2N8O2/c1-15(41)26-27(17-10-19-4-5-20(11-17)39(19)30(42)25-8-9-35-38-25)37-29-22(14-36-40(29)28(26)33)16-2-7-24(34-13-16)21-6-3-18(31)12-23(21)32/h2-3,6-9,12-14,17,19-20H,4-5,10-11,33H2,1H3,(H,35,38)/t17?,19-,20+.

What are the key properties of 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 568.59 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71115659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).