[1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone

C21H29F2N7O2 — CID 172681713

IUPAC[1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
SMILESNN1CC=CN1c1cnc(F)c(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
InChIInChI=1S/C21H29F2N7O2/c22-18-19(17(12-25-20(18)23)29-4-1-5-30(29)24)27-6-2-15(3-7-27)21(31)28-10-8-26(9-11-28)16-13-32-14-16/h1,4,12,15-16H,2-3,5-11,13-14,24H2
InChIKeyAMLFIMBGPNVNCH-UHFFFAOYSA-N
MW449.51 g/mol
LogP0.54
Rot. Bonds4

About [1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone

[1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone (PubChem CID 172681713) has the molecular formula C21H29F2N7O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is [1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
PubChem CID172681713
Molecular FormulaC21H29F2N7O2
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Name[1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
SMILESNN1CC=CN1c1cnc(F)c(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
InChIInChI=1S/C21H29F2N7O2/c22-18-19(17(12-25-20(18)23)29-4-1-5-30(29)24)27-6-2-15(3-7-27)21(31)28-10-8-26(9-11-28)16-13-32-14-16/h1,4,12,15-16H,2-3,5-11,13-14,24H2
InChIKeyAMLFIMBGPNVNCH-UHFFFAOYSA-N
XLogP0.54
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze [1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

2-amino-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169172215
2-amino-5-deuterio-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl](313C)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118137342
9-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-1,2-dioxido-6-aza-1,2-diazoniabicyclo[5.2.1]deca-3,5,7(10)-triene-8-carboxamide
CID 163598250
2-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoro-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168858981
cyclopropyl-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
CID 113081215
[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 165431893
2-amino-6-fluoro-N-[5-fluoro-1-methyl-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163413738
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-[1-(4-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53165655
3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 51101953
N-cyclohexyl-4-(oxetan-3-yl)piperazine-1-carboxamide
CID 153404857
[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 112815528

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone (CID 172681713) is [1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone is NN1CC=CN1c1cnc(F)c(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1.
What is the InChIKey of [1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The InChIKey is AMLFIMBGPNVNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N7O2/c22-18-19(17(12-25-20(18)23)29-4-1-5-30(29)24)27-6-2-15(3-7-27)21(31)28-10-8-26(9-11-28)16-13-32-14-16/h1,4,12,15-16H,2-3,5-11,13-14,24H2.
What are the key properties of [1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
[1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone has a molecular weight of 449.51 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-amino-3H-pyrazol-1-yl)-2,3-difluoro-4-pyridinyl]piperidin-4-yl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 172681713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).