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

C21H23F4N5O2 — CID 169074537

IUPAC1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol
SMILESCC(O)(c1cn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2cc1CO)C(F)(F)F
InChIInChI=1S/C21H23F4N5O2/c1-20(32,21(23,24)25)13-10-30-17(9-27-19(30)7-12(13)11-31)15-3-2-4-18(28-15)29-16-8-26-6-5-14(16)22/h2-4,7,9-10,14,16,26,31-32H,5-6,8,11H2,1H3,(H,28,29)/t14-,16-,20?/m0/s1
InChIKeyKQDKXYWFBHTGIX-UIYGFSLZSA-N
MW453.44 g/mol
LogP2.77
Rot. Bonds5

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

1,1,1-trifluoro-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 169074537) has the molecular formula C21H23F4N5O2 and a molecular weight of 453.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-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 Name1,1,1-trifluoro-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 CID169074537
Molecular FormulaC21H23F4N5O2
Molecular Weight453.44 g/mol
Exact Mass453.18
IUPAC Name1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol
SMILESCC(O)(c1cn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2cc1CO)C(F)(F)F
InChIInChI=1S/C21H23F4N5O2/c1-20(32,21(23,24)25)13-10-30-17(9-27-19(30)7-12(13)11-31)15-3-2-4-18(28-15)29-16-8-26-6-5-14(16)22/h2-4,7,9-10,14,16,26,31-32H,5-6,8,11H2,1H3,(H,28,29)/t14-,16-,20?/m0/s1
InChIKeyKQDKXYWFBHTGIX-UIYGFSLZSA-N
XLogP2.77
TPSA94.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-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 1,1,1-trifluoro-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 169074537) is 1,1,1-trifluoro-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 1,1,1-trifluoro-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 1,1,1-trifluoro-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(O)(c1cn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2cc1CO)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-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 KQDKXYWFBHTGIX-UIYGFSLZSA-N. The full InChI is InChI=1S/C21H23F4N5O2/c1-20(32,21(23,24)25)13-10-30-17(9-27-19(30)7-12(13)11-31)15-3-2-4-18(28-15)29-16-8-26-6-5-14(16)22/h2-4,7,9-10,14,16,26,31-32H,5-6,8,11H2,1H3,(H,28,29)/t14-,16-,20?/m0/s1.
What are the key properties of 1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol?
1,1,1-trifluoro-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 453.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-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 169074537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).