tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate

C27H30FN7O2 — CID 23548222

IUPACtert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2cnc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2)C1
InChIInChI=1S/C27H30FN7O2/c1-27(2,3)37-26(36)33(4)19-11-13-34(17-19)20-14-30-24(31-15-20)23-21-9-7-12-29-25(21)35(32-23)16-18-8-5-6-10-22(18)28/h5-10,12,14-15,19H,11,13,16-17H2,1-4H3
InChIKeyWSHRWUSVYUXCHE-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 23548222) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID23548222
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Nametert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2cnc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2)C1
InChIInChI=1S/C27H30FN7O2/c1-27(2,3)37-26(36)33(4)19-11-13-34(17-19)20-14-30-24(31-15-20)23-21-9-7-12-29-25(21)35(32-23)16-18-8-5-6-10-22(18)28/h5-10,12,14-15,19H,11,13,16-17H2,1-4H3
InChIKeyWSHRWUSVYUXCHE-UHFFFAOYSA-N
XLogP4.52
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

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5-Fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile
CID 89720345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 23548222) is tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2cnc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2)C1.
What is the InChIKey of tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is WSHRWUSVYUXCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-27(2,3)37-26(36)33(4)19-11-13-34(17-19)20-14-30-24(31-15-20)23-21-9-7-12-29-25(21)35(32-23)16-18-8-5-6-10-22(18)28/h5-10,12,14-15,19H,11,13,16-17H2,1-4H3.
What are the key properties of tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 503.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 23548222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).