N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

C32H43FN6O2 — CID 154999637

IUPACN-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
SMILESCCCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC(C)CC)c(F)cc4C)cn3)c2)CC(C)N1C1COC1
InChIInChI=1S/C32H43FN6O2/c1-6-8-26-11-24(10-22(5)39(26)28-18-41-19-28)37-25-12-27(16-34-15-25)38-17-23(14-35-38)29-13-30(31(33)9-20(29)3)32(40)36-21(4)7-2/h9,12-17,21-22,24,26,28,37H,6-8,10-11,18-19H2,1-5H3,(H,36,40)
InChIKeyCSEGQERKEFJGND-UHFFFAOYSA-N
MW562.73 g/mol
LogP5.74
Rot. Bonds10

About N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (PubChem CID 154999637) has the molecular formula C32H43FN6O2 and a molecular weight of 562.73 g/mol. Its IUPAC name is N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
PubChem CID154999637
Molecular FormulaC32H43FN6O2
Molecular Weight562.73 g/mol
Exact Mass562.34
IUPAC NameN-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
SMILESCCCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC(C)CC)c(F)cc4C)cn3)c2)CC(C)N1C1COC1
InChIInChI=1S/C32H43FN6O2/c1-6-8-26-11-24(10-22(5)39(26)28-18-41-19-28)37-25-12-27(16-34-15-25)38-17-23(14-35-38)29-13-30(31(33)9-20(29)3)32(40)36-21(4)7-2/h9,12-17,21-22,24,26,28,37H,6-8,10-11,18-19H2,1-5H3,(H,36,40)
InChIKeyCSEGQERKEFJGND-UHFFFAOYSA-N
XLogP5.74
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The IUPAC name of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (CID 154999637) is N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The canonical SMILES for N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is CCCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC(C)CC)c(F)cc4C)cn3)c2)CC(C)N1C1COC1.
What is the InChIKey of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The InChIKey is CSEGQERKEFJGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN6O2/c1-6-8-26-11-24(10-22(5)39(26)28-18-41-19-28)37-25-12-27(16-34-15-25)38-17-23(14-35-38)29-13-30(31(33)9-20(29)3)32(40)36-21(4)7-2/h9,12-17,21-22,24,26,28,37H,6-8,10-11,18-19H2,1-5H3,(H,36,40).
What are the key properties of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide has a molecular weight of 562.73 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 154999637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).