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

C20H21F4N5O2 — CID 169074465

IUPAC1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol
SMILESCC(O)(c1cn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2cc1CO)C(F)(F)F
InChIInChI=1S/C20H21F4N5O2/c1-19(31,20(22,23)24)12-9-29-16(8-26-18(29)5-11(12)10-30)14-3-2-4-17(27-14)28-15-7-25-6-13(15)21/h2-5,8-9,13,15,25,30-31H,6-7,10H2,1H3,(H,27,28)/t13-,15-,19?/m0/s1
InChIKeyXBMMPGPTZWUPAP-MEFJIFBHSA-N
MW439.41 g/mol
LogP2.38
Rot. Bonds5

About 1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropyrrolidin-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-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol (PubChem CID 169074465) has the molecular formula C20H21F4N5O2 and a molecular weight of 439.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropyrrolidin-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-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol
PubChem CID169074465
Molecular FormulaC20H21F4N5O2
Molecular Weight439.41 g/mol
Exact Mass439.16
IUPAC Name1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol
SMILESCC(O)(c1cn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2cc1CO)C(F)(F)F
InChIInChI=1S/C20H21F4N5O2/c1-19(31,20(22,23)24)12-9-29-16(8-26-18(29)5-11(12)10-30)14-3-2-4-17(27-14)28-15-7-25-6-13(15)21/h2-5,8-9,13,15,25,30-31H,6-7,10H2,1H3,(H,27,28)/t13-,15-,19?/m0/s1
InChIKeyXBMMPGPTZWUPAP-MEFJIFBHSA-N
XLogP2.38
TPSA94.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol (CID 169074465) is 1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-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]4CNC[C@@H]4F)n3)cnc2cc1CO)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol?
The InChIKey is XBMMPGPTZWUPAP-MEFJIFBHSA-N. The full InChI is InChI=1S/C20H21F4N5O2/c1-19(31,20(22,23)24)12-9-29-16(8-26-18(29)5-11(12)10-30)14-3-2-4-17(27-14)28-15-7-25-6-13(15)21/h2-5,8-9,13,15,25,30-31H,6-7,10H2,1H3,(H,27,28)/t13-,15-,19?/m0/s1.
What are the key properties of 1,1,1-trifluoro-2-[3-[6-[[(3S,4S)-4-fluoropyrrolidin-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-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol has a molecular weight of 439.41 g/mol, XLogP of 2.38, 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-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-7-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]propan-2-ol is sourced from PubChem (CID 169074465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).