N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C39H44FN9O5 — CID 170740953

IUPACN-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Oc1nc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3CCN(c4ccc(C5CCC(=O)NC5=O)c(F)c4)CC3)CC1)C2=O
InChIInChI=1S/C39H44FN9O5/c1-23(2)54-38-32(43-37(52)30-20-42-49-13-3-12-41-35(30)49)18-25-22-48(39(53)34(25)45-38)26-10-14-46(15-11-26)21-24-8-16-47(17-9-24)27-4-5-28(31(40)19-27)29-6-7-33(50)44-36(29)51/h3-5,12-13,18-20,23-24,26,29H,6-11,14-17,21-22H2,1-2H3,(H,43,52)(H,44,50,51)
InChIKeyFBNWUROWILTIEE-UHFFFAOYSA-N
MW737.84 g/mol
LogP4.16
Rot. Bonds9

About N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170740953) has the molecular formula C39H44FN9O5 and a molecular weight of 737.84 g/mol. Its IUPAC name is N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID170740953
Molecular FormulaC39H44FN9O5
Molecular Weight737.84 g/mol
Exact Mass737.34
IUPAC NameN-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Oc1nc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3CCN(c4ccc(C5CCC(=O)NC5=O)c(F)c4)CC3)CC1)C2=O
InChIInChI=1S/C39H44FN9O5/c1-23(2)54-38-32(43-37(52)30-20-42-49-13-3-12-41-35(30)49)18-25-22-48(39(53)34(25)45-38)26-10-14-46(15-11-26)21-24-8-16-47(17-9-24)27-4-5-28(31(40)19-27)29-6-7-33(50)44-36(29)51/h3-5,12-13,18-20,23-24,26,29H,6-11,14-17,21-22H2,1-2H3,(H,43,52)(H,44,50,51)
InChIKeyFBNWUROWILTIEE-UHFFFAOYSA-N
XLogP4.16
TPSA154.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.84
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170740953) is N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Oc1nc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3CCN(c4ccc(C5CCC(=O)NC5=O)c(F)c4)CC3)CC1)C2=O.
What is the InChIKey of N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FBNWUROWILTIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN9O5/c1-23(2)54-38-32(43-37(52)30-20-42-49-13-3-12-41-35(30)49)18-25-22-48(39(53)34(25)45-38)26-10-14-46(15-11-26)21-24-8-16-47(17-9-24)27-4-5-28(31(40)19-27)29-6-7-33(50)44-36(29)51/h3-5,12-13,18-20,23-24,26,29H,6-11,14-17,21-22H2,1-2H3,(H,43,52)(H,44,50,51).
What are the key properties of N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 737.84 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170740953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).