5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile

C33H33F2N7O4 — CID 118537763

IUPAC5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ncc1OC1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C33H33F2N7O4/c34-33(35)20-42(31(44)17-43)8-6-30(33)46-29-16-38-28(13-22(29)15-36)25-5-7-37-32-26(25)14-27(39-32)21-1-3-23(4-2-21)40-9-11-41(12-10-40)24-18-45-19-24/h1-5,7,13-14,16,24,30,43H,6,8-12,17-20H2,(H,37,39)
InChIKeyDHXXPWJCLLMHRC-UHFFFAOYSA-N
MW629.67 g/mol
LogP3.29
Rot. Bonds7

About 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile

5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile (PubChem CID 118537763) has the molecular formula C33H33F2N7O4 and a molecular weight of 629.67 g/mol. Its IUPAC name is 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile
PubChem CID118537763
Molecular FormulaC33H33F2N7O4
Molecular Weight629.67 g/mol
Exact Mass629.26
IUPAC Name5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ncc1OC1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C33H33F2N7O4/c34-33(35)20-42(31(44)17-43)8-6-30(33)46-29-16-38-28(13-22(29)15-36)25-5-7-37-32-26(25)14-27(39-32)21-1-3-23(4-2-21)40-9-11-41(12-10-40)24-18-45-19-24/h1-5,7,13-14,16,24,30,43H,6,8-12,17-20H2,(H,37,39)
InChIKeyDHXXPWJCLLMHRC-UHFFFAOYSA-N
XLogP3.29
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.67
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile?
The IUPAC name of 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile (CID 118537763) is 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile?
The canonical SMILES for 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ncc1OC1CCN(C(=O)CO)CC1(F)F.
What is the InChIKey of 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile?
The InChIKey is DHXXPWJCLLMHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O4/c34-33(35)20-42(31(44)17-43)8-6-30(33)46-29-16-38-28(13-22(29)15-36)25-5-7-37-32-26(25)14-27(39-32)21-1-3-23(4-2-21)40-9-11-41(12-10-40)24-18-45-19-24/h1-5,7,13-14,16,24,30,43H,6,8-12,17-20H2,(H,37,39).
What are the key properties of 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile?
5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile has a molecular weight of 629.67 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 118537763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).