2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

C21H23FN6O2 — CID 134348236

IUPAC2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
SMILESCO[C@@H]1CNCC[C@@H]1Nc1cncc(-n2cc(-c3ccc(F)c(C(N)=O)c3)cn2)c1
InChIInChI=1S/C21H23FN6O2/c1-30-20-11-24-5-4-19(20)27-15-7-16(10-25-9-15)28-12-14(8-26-28)13-2-3-18(22)17(6-13)21(23)29/h2-3,6-10,12,19-20,24,27H,4-5,11H2,1H3,(H2,23,29)/t19-,20+/m0/s1
InChIKeySLTXOHWHEBWGEX-VQTJNVASSA-N
MW410.45 g/mol
LogP1.96
Rot. Bonds6

About 2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (PubChem CID 134348236) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
PubChem CID134348236
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
SMILESCO[C@@H]1CNCC[C@@H]1Nc1cncc(-n2cc(-c3ccc(F)c(C(N)=O)c3)cn2)c1
InChIInChI=1S/C21H23FN6O2/c1-30-20-11-24-5-4-19(20)27-15-7-16(10-25-9-15)28-12-14(8-26-28)13-2-3-18(22)17(6-13)21(23)29/h2-3,6-10,12,19-20,24,27H,4-5,11H2,1H3,(H2,23,29)/t19-,20+/m0/s1
InChIKeySLTXOHWHEBWGEX-VQTJNVASSA-N
XLogP1.96
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The IUPAC name of 2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (CID 134348236) is 2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is CO[C@@H]1CNCC[C@@H]1Nc1cncc(-n2cc(-c3ccc(F)c(C(N)=O)c3)cn2)c1.
What is the InChIKey of 2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The InChIKey is SLTXOHWHEBWGEX-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-30-20-11-24-5-4-19(20)27-15-7-16(10-25-9-15)28-12-14(8-26-28)13-2-3-18(22)17(6-13)21(23)29/h2-3,6-10,12,19-20,24,27H,4-5,11H2,1H3,(H2,23,29)/t19-,20+/m0/s1.
What are the key properties of 2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide has a molecular weight of 410.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-[5-[[(3R,4S)-3-methoxypiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 134348236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).