(3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C25H31F4N7O3 — CID 90183476

IUPAC(3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESC[C@H](n1c([C@@H](C)OC2CCCCO2)nc2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21)C(F)(F)F
InChIInChI=1S/C25H31F4N7O3/c1-14(39-22-5-3-4-10-38-22)23-32-17-12-31-21(11-18(17)36(23)15(2)25(27,28)29)33-20-6-8-30-24(34-20)35-9-7-19(37)16(26)13-35/h6,8,11-12,14-16,19,22,37H,3-5,7,9-10,13H2,1-2H3,(H,30,31,33,34)/t14-,15+,16+,19-,22?/m1/s1
InChIKeyCVBCNIJCAANLPY-RNZRGGCESA-N
MW553.56 g/mol
LogP4.60
Rot. Bonds7

About (3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 90183476) has the molecular formula C25H31F4N7O3 and a molecular weight of 553.56 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID90183476
Molecular FormulaC25H31F4N7O3
Molecular Weight553.56 g/mol
Exact Mass553.24
IUPAC Name(3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESC[C@H](n1c([C@@H](C)OC2CCCCO2)nc2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21)C(F)(F)F
InChIInChI=1S/C25H31F4N7O3/c1-14(39-22-5-3-4-10-38-22)23-32-17-12-31-21(11-18(17)36(23)15(2)25(27,28)29)33-20-6-8-30-24(34-20)35-9-7-19(37)16(26)13-35/h6,8,11-12,14-16,19,22,37H,3-5,7,9-10,13H2,1-2H3,(H,30,31,33,34)/t14-,15+,16+,19-,22?/m1/s1
InChIKeyCVBCNIJCAANLPY-RNZRGGCESA-N
XLogP4.60
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of (3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 90183476) is (3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is C[C@H](n1c([C@@H](C)OC2CCCCO2)nc2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21)C(F)(F)F.
What is the InChIKey of (3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is CVBCNIJCAANLPY-RNZRGGCESA-N. The full InChI is InChI=1S/C25H31F4N7O3/c1-14(39-22-5-3-4-10-38-22)23-32-17-12-31-21(11-18(17)36(23)15(2)25(27,28)29)33-20-6-8-30-24(34-20)35-9-7-19(37)16(26)13-35/h6,8,11-12,14-16,19,22,37H,3-5,7,9-10,13H2,1-2H3,(H,30,31,33,34)/t14-,15+,16+,19-,22?/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
(3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 553.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-1-[4-[[2-[(1R)-1-(oxan-2-yloxy)ethyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 90183476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).