N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H24F3N5O4 — CID 145338405

About N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 145338405) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 145338405
• Molecular Formula: C25H24F3N5O4
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.18
• IUPAC Name: N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cc2c(cc1N1CCC(F)(CO)CC1)O[C@@]1(COC=CC1(F)F)C2)c1cnn2cccnc12
• InChI: InChI=1S/C25H24F3N5O4/c26-23(14-34)2-7-32(8-3-23)19-11-20-16(12-24(37-20)15-36-9-4-25(24,27)28)10-18(19)31-22(35)17-13-30-33-6-1-5-29-21(17)33/h1,4-6,9-11,13,34H,2-3,7-8,12,14-15H2,(H,31,35)/t24-/m1/s1
• InChIKey: AICSRGQVWCQCQD-XMMPIXPASA-N
• XLogP: 3.14
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 145338405) is N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc2c(cc1N1CCC(F)(CO)CC1)O[C@@]1(COC=CC1(F)F)C2)c1cnn2cccnc12.

What is the InChIKey of N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AICSRGQVWCQCQD-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24F3N5O4/c26-23(14-34)2-7-32(8-3-23)19-11-20-16(12-24(37-20)15-36-9-4-25(24,27)28)10-18(19)31-22(35)17-13-30-33-6-1-5-29-21(17)33/h1,4-6,9-11,13,34H,2-3,7-8,12,14-15H2,(H,31,35)/t24-/m1/s1.

What are the key properties of N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 515.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-4,4-difluoro-6'-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]spiro[2H-pyran-3,2'-3H-1-benzofuran]-5'-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 145338405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).