(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

C25H30F2N6O4 — CID 121409849

IUPAC(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CC(F)(F)C2)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C25H30F2N6O4/c1-15(12-35-2)37-24-30-18(23(34)33-13-25(26,27)14-33)10-20(31-24)32-8-5-16(6-9-32)17-11-29-22-21(17)19(36-3)4-7-28-22/h4,7,10-11,15-16H,5-6,8-9,12-14H2,1-3H3,(H,28,29)/t15-/m1/s1
InChIKeyUKCSRTKFPOZTEF-OAHLLOKOSA-N
MW516.55 g/mol
LogP3.25
Rot. Bonds8

About (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 121409849) has the molecular formula C25H30F2N6O4 and a molecular weight of 516.55 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
PubChem CID121409849
Molecular FormulaC25H30F2N6O4
Molecular Weight516.55 g/mol
Exact Mass516.23
IUPAC Name(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CC(F)(F)C2)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C25H30F2N6O4/c1-15(12-35-2)37-24-30-18(23(34)33-13-25(26,27)14-33)10-20(31-24)32-8-5-16(6-9-32)17-11-29-22-21(17)19(36-3)4-7-28-22/h4,7,10-11,15-16H,5-6,8-9,12-14H2,1-3H3,(H,28,29)/t15-/m1/s1
InChIKeyUKCSRTKFPOZTEF-OAHLLOKOSA-N
XLogP3.25
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

N-[(3-methoxyphenyl)methyl]-6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 52936150
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide
CID 127031480
6-phenyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide
CID 127034162
4-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
CID 127036567
US9593097, Example 462
CID 121409134
US9593097, Example 430
CID 121409137
US9593097, Example 363
CID 121409171
US9593097, Example 367
CID 121409177
US9593097, Example 448
CID 121409232
US9593097, Example 422
CID 121409451
US9593097, Example 432
CID 121409573
US9593097, Example 455
CID 121426690

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (CID 121409849) is (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is COC[C@@H](C)Oc1nc(C(=O)N2CC(F)(F)C2)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The InChIKey is UKCSRTKFPOZTEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30F2N6O4/c1-15(12-35-2)37-24-30-18(23(34)33-13-25(26,27)14-33)10-20(31-24)32-8-5-16(6-9-32)17-11-29-22-21(17)19(36-3)4-7-28-22/h4,7,10-11,15-16H,5-6,8-9,12-14H2,1-3H3,(H,28,29)/t15-/m1/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 516.55 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 121409849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).