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

C30H28FN9O2 — CID 67294839

IUPAC1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C30H28FN9O2/c1-15(41)26-27(18-10-20-7-8-21(11-18)39(20)30(42)24-12-25(32)38-37-24)36-29-22(14-35-40(29)28(26)33)17-4-9-23(34-13-17)16-2-5-19(31)6-3-16/h2-6,9,12-14,18,20-21H,7-8,10-11,33H2,1H3,(H3,32,37,38)/t18?,20-,21+
InChIKeyNMYQRGPERAQPLC-VCSGRIEYSA-N
MW565.61 g/mol
LogP4.24
Rot. Bonds5

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

1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67294839) has the molecular formula C30H28FN9O2 and a molecular weight of 565.61 g/mol. Its IUPAC name is 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67294839
Molecular FormulaC30H28FN9O2
Molecular Weight565.61 g/mol
Exact Mass565.23
IUPAC Name1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C30H28FN9O2/c1-15(41)26-27(18-10-20-7-8-21(11-18)39(20)30(42)24-12-25(32)38-37-24)36-29-22(14-35-40(29)28(26)33)17-4-9-23(34-13-17)16-2-5-19(31)6-3-16/h2-6,9,12-14,18,20-21H,7-8,10-11,33H2,1H3,(H3,32,37,38)/t18?,20-,21+
InChIKeyNMYQRGPERAQPLC-VCSGRIEYSA-N
XLogP4.24
TPSA161.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-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-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67294839) is 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is NMYQRGPERAQPLC-VCSGRIEYSA-N. The full InChI is InChI=1S/C30H28FN9O2/c1-15(41)26-27(18-10-20-7-8-21(11-18)39(20)30(42)24-12-25(32)38-37-24)36-29-22(14-35-40(29)28(26)33)17-4-9-23(34-13-17)16-2-5-19(31)6-3-16/h2-6,9,12-14,18,20-21H,7-8,10-11,33H2,1H3,(H3,32,37,38)/t18?,20-,21+.
What are the key properties of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 565.61 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67294839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).