4-[7-amino-6-methylsulfonyl-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-fluorobenzamide

C24H24FN9O4S — CID 67294539

IUPAC4-[7-amino-6-methylsulfonyl-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-fluorobenzamide
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(N)=O)c(F)c3)cnn2c1N
InChIInChI=1S/C24H24FN9O4S/c1-39(37,38)19-18(12-6-13-3-4-14(7-12)33(13)24(36)22-28-10-29-32-22)31-23-16(9-30-34(23)20(19)26)11-2-5-15(21(27)35)17(25)8-11/h2,5,8-10,12-14H,3-4,6-7,26H2,1H3,(H2,27,35)(H,28,29,32)/t12?,13-,14+
InChIKeyKXFGOTFLFMHYAM-AGUYFDCRSA-N
MW553.58 g/mol
LogP1.29
Rot. Bonds5

About 4-[7-amino-6-methylsulfonyl-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-fluorobenzamide

4-[7-amino-6-methylsulfonyl-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-fluorobenzamide (PubChem CID 67294539) has the molecular formula C24H24FN9O4S and a molecular weight of 553.58 g/mol. Its IUPAC name is 4-[7-amino-6-methylsulfonyl-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-fluorobenzamide.

Molecular Properties

Compound Name4-[7-amino-6-methylsulfonyl-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-fluorobenzamide
PubChem CID67294539
Molecular FormulaC24H24FN9O4S
Molecular Weight553.58 g/mol
Exact Mass553.17
IUPAC Name4-[7-amino-6-methylsulfonyl-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-fluorobenzamide
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(N)=O)c(F)c3)cnn2c1N
InChIInChI=1S/C24H24FN9O4S/c1-39(37,38)19-18(12-6-13-3-4-14(7-12)33(13)24(36)22-28-10-29-32-22)31-23-16(9-30-34(23)20(19)26)11-2-5-15(21(27)35)17(25)8-11/h2,5,8-10,12-14H,3-4,6-7,26H2,1H3,(H2,27,35)(H,28,29,32)/t12?,13-,14+
InChIKeyKXFGOTFLFMHYAM-AGUYFDCRSA-N
XLogP1.29
TPSA195.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-methylsulfonyl-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-fluorobenzamide?
The IUPAC name of 4-[7-amino-6-methylsulfonyl-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-fluorobenzamide (CID 67294539) is 4-[7-amino-6-methylsulfonyl-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-fluorobenzamide.
What is the SMILES notation for 4-[7-amino-6-methylsulfonyl-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-fluorobenzamide?
The canonical SMILES for 4-[7-amino-6-methylsulfonyl-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-fluorobenzamide is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(N)=O)c(F)c3)cnn2c1N.
What is the InChIKey of 4-[7-amino-6-methylsulfonyl-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-fluorobenzamide?
The InChIKey is KXFGOTFLFMHYAM-AGUYFDCRSA-N. The full InChI is InChI=1S/C24H24FN9O4S/c1-39(37,38)19-18(12-6-13-3-4-14(7-12)33(13)24(36)22-28-10-29-32-22)31-23-16(9-30-34(23)20(19)26)11-2-5-15(21(27)35)17(25)8-11/h2,5,8-10,12-14H,3-4,6-7,26H2,1H3,(H2,27,35)(H,28,29,32)/t12?,13-,14+.
What are the key properties of 4-[7-amino-6-methylsulfonyl-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-fluorobenzamide?
4-[7-amino-6-methylsulfonyl-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-fluorobenzamide has a molecular weight of 553.58 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-methylsulfonyl-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-fluorobenzamide is sourced from PubChem (CID 67294539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).