2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H22FN7O3S — CID 90199941

IUPAC2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)CC1CCN(c2ccncc2NC(=O)c2c(N)nn3cc(F)cnc23)CC1
InChIInChI=1S/C19H22FN7O3S/c1-31(29,30)11-12-3-6-26(7-4-12)15-2-5-22-9-14(15)24-19(28)16-17(21)25-27-10-13(20)8-23-18(16)27/h2,5,8-10,12H,3-4,6-7,11H2,1H3,(H2,21,25)(H,24,28)
InChIKeyJSJOCDCOBMPHTH-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.36
Rot. Bonds5

About 2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199941) has the molecular formula C19H22FN7O3S and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90199941
Molecular FormulaC19H22FN7O3S
Molecular Weight447.50 g/mol
Exact Mass447.15
IUPAC Name2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)CC1CCN(c2ccncc2NC(=O)c2c(N)nn3cc(F)cnc23)CC1
InChIInChI=1S/C19H22FN7O3S/c1-31(29,30)11-12-3-6-26(7-4-12)15-2-5-22-9-14(15)24-19(28)16-17(21)25-27-10-13(20)8-23-18(16)27/h2,5,8-10,12H,3-4,6-7,11H2,1H3,(H2,21,25)(H,24,28)
InChIKeyJSJOCDCOBMPHTH-UHFFFAOYSA-N
XLogP1.36
TPSA135.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199941) is 2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)CC1CCN(c2ccncc2NC(=O)c2c(N)nn3cc(F)cnc23)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JSJOCDCOBMPHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O3S/c1-31(29,30)11-12-3-6-26(7-4-12)15-2-5-22-9-14(15)24-19(28)16-17(21)25-27-10-13(20)8-23-18(16)27/h2,5,8-10,12H,3-4,6-7,11H2,1H3,(H2,21,25)(H,24,28).
What are the key properties of 2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).