[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone

C29H28FN9O3S — CID 67295296

IUPAC[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
SMILESCS(=O)(=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/C29H28FN9O3S/c1-43(41,42)26-25(17-10-19-7-8-20(11-17)38(19)29(40)23-12-24(31)37-36-23)35-28-21(14-34-39(28)27(26)32)16-4-9-22(33-13-16)15-2-5-18(30)6-3-15/h2-6,9,12-14,17,19-20H,7-8,10-11,32H2,1H3,(H3,31,36,37)/t17?,19-,20+
InChIKeyZHROHKVJLCQFSC-CTXDPNEZSA-N
MW601.67 g/mol
LogP3.44
Rot. Bonds5

About [(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone

[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone (PubChem CID 67295296) has the molecular formula C29H28FN9O3S and a molecular weight of 601.67 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
PubChem CID67295296
Molecular FormulaC29H28FN9O3S
Molecular Weight601.67 g/mol
Exact Mass601.20
IUPAC Name[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
SMILESCS(=O)(=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/C29H28FN9O3S/c1-43(41,42)26-25(17-10-19-7-8-20(11-17)38(19)29(40)23-12-24(31)37-36-23)35-28-21(14-34-39(28)27(26)32)16-4-9-22(33-13-16)15-2-5-18(30)6-3-15/h2-6,9,12-14,17,19-20H,7-8,10-11,32H2,1H3,(H3,31,36,37)/t17?,19-,20+
InChIKeyZHROHKVJLCQFSC-CTXDPNEZSA-N
XLogP3.44
TPSA178.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone (CID 67295296) is [(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone is CS(=O)(=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 [(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
The InChIKey is ZHROHKVJLCQFSC-CTXDPNEZSA-N. The full InChI is InChI=1S/C29H28FN9O3S/c1-43(41,42)26-25(17-10-19-7-8-20(11-17)38(19)29(40)23-12-24(31)37-36-23)35-28-21(14-34-39(28)27(26)32)16-4-9-22(33-13-16)15-2-5-18(30)6-3-15/h2-6,9,12-14,17,19-20H,7-8,10-11,32H2,1H3,(H3,31,36,37)/t17?,19-,20+.
What are the key properties of [(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone has a molecular weight of 601.67 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 67295296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).