N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine

C25H30ClF2N5OS — CID 58268616

About N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine

N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine (PubChem CID 58268616) has the molecular formula C25H30ClF2N5OS and a molecular weight of 522.07 g/mol. Its IUPAC name is N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

• Compound Name: N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine
• PubChem CID: 58268616
• Molecular Formula: C25H30ClF2N5OS
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine
• SMILES: Cc1nn(-c2ncccc2CNC(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C25H30ClF2N5OS/c1-16(2)30-12-18-5-4-8-29-23(18)33-14-19(17(3)31-33)13-32-9-6-24(7-10-32)22-20(11-21(26)35-22)25(27,28)15-34-24/h4-5,8,11,14,16,30H,6-7,9-10,12-13,15H2,1-3H3
• InChIKey: UJGNFZLCRYTARR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine?

The IUPAC name of N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine (CID 58268616) is N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine.

What is the SMILES notation for N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine?

The canonical SMILES for N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine is Cc1nn(-c2ncccc2CNC(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.

What is the InChIKey of N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine?

The InChIKey is UJGNFZLCRYTARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N5OS/c1-16(2)30-12-18-5-4-8-29-23(18)33-14-19(17(3)31-33)13-32-9-6-24(7-10-32)22-20(11-21(26)35-22)25(27,28)15-34-24/h4-5,8,11,14,16,30H,6-7,9-10,12-13,15H2,1-3H3.

What are the key properties of N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine?

N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 522.07 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 58268616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).