(3,3-difluoropyrrolidin-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

C26H32F2N6O4 — CID 121409137

IUPAC(3,3-difluoropyrrolidin-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)N2CCC(F)(F)C2)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C26H32F2N6O4/c1-16(14-36-2)38-25-31-19(24(35)34-11-7-26(27,28)15-34)12-21(32-25)33-9-5-17(6-10-33)18-13-30-23-22(18)20(37-3)4-8-29-23/h4,8,12-13,16-17H,5-7,9-11,14-15H2,1-3H3,(H,29,30)/t16-/m1/s1
InChIKeyVSUJPTDPSOTUEU-MRXNPFEDSA-N
MW530.58 g/mol
LogP3.64
Rot. Bonds8

About (3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 121409137) has the molecular formula C26H32F2N6O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 CID121409137
Molecular FormulaC26H32F2N6O4
Molecular Weight530.58 g/mol
Exact Mass530.25
IUPAC Name(3,3-difluoropyrrolidin-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)N2CCC(F)(F)C2)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C26H32F2N6O4/c1-16(14-36-2)38-25-31-19(24(35)34-11-7-26(27,28)15-34)12-21(32-25)33-9-5-17(6-10-33)18-13-30-23-22(18)20(37-3)4-8-29-23/h4,8,12-13,16-17H,5-7,9-11,14-15H2,1-3H3,(H,29,30)/t16-/m1/s1
InChIKeyVSUJPTDPSOTUEU-MRXNPFEDSA-N
XLogP3.64
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3,3-difluoropyrrolidin-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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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 121409137) is (3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-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)N2CCC(F)(F)C2)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1.
What is the InChIKey of (3,3-difluoropyrrolidin-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 VSUJPTDPSOTUEU-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H32F2N6O4/c1-16(14-36-2)38-25-31-19(24(35)34-11-7-26(27,28)15-34)12-21(32-25)33-9-5-17(6-10-33)18-13-30-23-22(18)20(37-3)4-8-29-23/h4,8,12-13,16-17H,5-7,9-11,14-15H2,1-3H3,(H,29,30)/t16-/m1/s1.
What are the key properties of (3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 530.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-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 121409137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).