1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone

C20H26F2N6O — CID 175680070

IUPAC1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3ccn(C)n3)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C20H26F2N6O/c1-14(29)27-8-3-15(4-9-27)16-11-18(23-17-5-7-26(2)25-17)24-19(12-16)28-10-6-20(21,22)13-28/h5,7,11-12,15H,3-4,6,8-10,13H2,1-2H3,(H,23,24,25)
InChIKeyMIHIAIWQVDSVIH-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.13
Rot. Bonds4

About 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone

1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 175680070) has the molecular formula C20H26F2N6O and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone
PubChem CID175680070
Molecular FormulaC20H26F2N6O
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3ccn(C)n3)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C20H26F2N6O/c1-14(29)27-8-3-15(4-9-27)16-11-18(23-17-5-7-26(2)25-17)24-19(12-16)28-10-6-20(21,22)13-28/h5,7,11-12,15H,3-4,6,8-10,13H2,1-2H3,(H,23,24,25)
InChIKeyMIHIAIWQVDSVIH-UHFFFAOYSA-N
XLogP3.13
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone (CID 175680070) is 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Nc3ccn(C)n3)nc(N3CCC(F)(F)C3)c2)CC1.
What is the InChIKey of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is MIHIAIWQVDSVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6O/c1-14(29)27-8-3-15(4-9-27)16-11-18(23-17-5-7-26(2)25-17)24-19(12-16)28-10-6-20(21,22)13-28/h5,7,11-12,15H,3-4,6,8-10,13H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone?
1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 404.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 175680070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).