3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide

C25H25FN6O — CID 163196392

IUPAC3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cnc2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2c1
InChIInChI=1S/C25H25FN6O/c1-16-12-29-24-21(14-30-31(24)15-16)20-8-7-18(11-22(20)26)25(33)32(19-6-4-9-27-13-19)23-17(2)5-3-10-28-23/h3,5,7-8,10-12,14-15,19,27H,4,6,9,13H2,1-2H3/t19-/m1/s1
InChIKeyYTRBUPKEYPDQGD-LJQANCHMSA-N
MW444.51 g/mol
LogP3.95
Rot. Bonds4

About 3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide

3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 163196392) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID163196392
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cnc2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2c1
InChIInChI=1S/C25H25FN6O/c1-16-12-29-24-21(14-30-31(24)15-16)20-8-7-18(11-22(20)26)25(33)32(19-6-4-9-27-13-19)23-17(2)5-3-10-28-23/h3,5,7-8,10-12,14-15,19,27H,4,6,9,13H2,1-2H3/t19-/m1/s1
InChIKeyYTRBUPKEYPDQGD-LJQANCHMSA-N
XLogP3.95
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide (CID 163196392) is 3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide is Cc1cnc2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2c1.
What is the InChIKey of 3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is YTRBUPKEYPDQGD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-16-12-29-24-21(14-30-31(24)15-16)20-8-7-18(11-22(20)26)25(33)32(19-6-4-9-27-13-19)23-17(2)5-3-10-28-23/h3,5,7-8,10-12,14-15,19,27H,4,6,9,13H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide?
3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 444.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(3-methyl-2-pyridinyl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 163196392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).