2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol

C21H26FN5O2 — CID 169074467

IUPAC2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol
SMILESCC(C)(O)c1cn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2cc1CO
InChIInChI=1S/C21H26FN5O2/c1-21(2,29)14-11-27-18(10-24-20(27)8-13(14)12-28)16-4-3-5-19(25-16)26-17-9-23-7-6-15(17)22/h3-5,8,10-11,15,17,23,28-29H,6-7,9,12H2,1-2H3,(H,25,26)/t15-,17-/m0/s1
InChIKeyIQBCZHKBLZWXEM-RDJZCZTQSA-N
MW399.47 g/mol
LogP2.23
Rot. Bonds5

About 2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol

2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol (PubChem CID 169074467) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol
PubChem CID169074467
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol
SMILESCC(C)(O)c1cn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2cc1CO
InChIInChI=1S/C21H26FN5O2/c1-21(2,29)14-11-27-18(10-24-20(27)8-13(14)12-28)16-4-3-5-19(25-16)26-17-9-23-7-6-15(17)22/h3-5,8,10-11,15,17,23,28-29H,6-7,9,12H2,1-2H3,(H,25,26)/t15-,17-/m0/s1
InChIKeyIQBCZHKBLZWXEM-RDJZCZTQSA-N
XLogP2.23
TPSA94.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol?
The IUPAC name of 2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol (CID 169074467) is 2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol?
The canonical SMILES for 2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol is CC(C)(O)c1cn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2cc1CO.
What is the InChIKey of 2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol?
The InChIKey is IQBCZHKBLZWXEM-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-21(2,29)14-11-27-18(10-24-20(27)8-13(14)12-28)16-4-3-5-19(25-16)26-17-9-23-7-6-15(17)22/h3-5,8,10-11,15,17,23,28-29H,6-7,9,12H2,1-2H3,(H,25,26)/t15-,17-/m0/s1.
What are the key properties of 2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol?
2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol has a molecular weight of 399.47 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol is sourced from PubChem (CID 169074467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).