tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C35H47FN6O3 — CID 67008166

IUPACtert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(NC(CO)CCCCCCCc3ccc(F)nc3)nc12
InChIInChI=1S/C35H47FN6O3/c1-25(2)29-22-38-42-32(41(34(44)45-35(3,4)5)23-27-15-11-9-12-16-27)20-31(40-33(29)42)39-28(24-43)17-13-8-6-7-10-14-26-18-19-30(36)37-21-26/h9,11-12,15-16,18-22,25,28,43H,6-8,10,13-14,17,23-24H2,1-5H3,(H,39,40)
InChIKeyLDIFTBYISFTGFU-UHFFFAOYSA-N
MW618.80 g/mol
LogP7.68
Rot. Bonds15

About tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 67008166) has the molecular formula C35H47FN6O3 and a molecular weight of 618.80 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
PubChem CID67008166
Molecular FormulaC35H47FN6O3
Molecular Weight618.80 g/mol
Exact Mass618.37
IUPAC Nametert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(NC(CO)CCCCCCCc3ccc(F)nc3)nc12
InChIInChI=1S/C35H47FN6O3/c1-25(2)29-22-38-42-32(41(34(44)45-35(3,4)5)23-27-15-11-9-12-16-27)20-31(40-33(29)42)39-28(24-43)17-13-8-6-7-10-14-26-18-19-30(36)37-21-26/h9,11-12,15-16,18-22,25,28,43H,6-8,10,13-14,17,23-24H2,1-5H3,(H,39,40)
InChIKeyLDIFTBYISFTGFU-UHFFFAOYSA-N
XLogP7.68
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.80
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 67008166) is tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(NC(CO)CCCCCCCc3ccc(F)nc3)nc12.
What is the InChIKey of tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is LDIFTBYISFTGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47FN6O3/c1-25(2)29-22-38-42-32(41(34(44)45-35(3,4)5)23-27-15-11-9-12-16-27)20-31(40-33(29)42)39-28(24-43)17-13-8-6-7-10-14-26-18-19-30(36)37-21-26/h9,11-12,15-16,18-22,25,28,43H,6-8,10,13-14,17,23-24H2,1-5H3,(H,39,40).
What are the key properties of tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 618.80 g/mol, XLogP of 7.68, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[5-[[9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 67008166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).