acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine

C22H29F2N7O2 — CID 170577247

About acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine

acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine (PubChem CID 170577247) has the molecular formula C22H29F2N7O2 and a molecular weight of 461.52 g/mol. Its IUPAC name is acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

• Compound Name: acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine
• PubChem CID: 170577247
• Molecular Formula: C22H29F2N7O2
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.24
• IUPAC Name: acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine
• SMILES: CC=O.CNc1cc2c(cn1)c(N1CCC(C)(OC)C1)nn2-c1cc(C)nc(C(C)(F)F)n1
• InChI: InChI=1S/C20H25F2N7O.C2H4O/c1-12-8-16(26-18(25-12)20(3,21)22)29-14-9-15(23-4)24-10-13(14)17(27-29)28-7-6-19(2,11-28)30-5;1-2-3/h8-10H,6-7,11H2,1-5H3,(H,23,24);2H,1H3
• InChIKey: YDCHKDBRHCPWDJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine?

The IUPAC name of acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine (CID 170577247) is acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine.

What is the SMILES notation for acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine?

The canonical SMILES for acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine is CC=O.CNc1cc2c(cn1)c(N1CCC(C)(OC)C1)nn2-c1cc(C)nc(C(C)(F)F)n1.

What is the InChIKey of acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine?

The InChIKey is YDCHKDBRHCPWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O.C2H4O/c1-12-8-16(26-18(25-12)20(3,21)22)29-14-9-15(23-4)24-10-13(14)17(27-29)28-7-6-19(2,11-28)30-5;1-2-3/h8-10H,6-7,11H2,1-5H3,(H,23,24);2H,1H3.

What are the key properties of acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine?

acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 461.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(3-methoxy-3-methylpyrrolidin-1-yl)-N-methylpyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 170577247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).