tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

C41H47FN8O4S — CID 170088319

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCC(N7CCCCS7(=O)=O)CC6)c5F)nc43)cc2)CCC1
InChIInChI=1S/C41H47FN8O4S/c1-40(2,3)54-39(51)47-41(20-8-21-41)27-12-14-29(15-13-27)50-37(31-10-7-22-44-36(31)43)46-33-17-16-32(45-38(33)50)30-9-6-11-34(35(30)42)48-24-18-28(19-25-48)49-23-4-5-26-55(49,52)53/h6-7,9-17,22,28H,4-5,8,18-21,23-26H2,1-3H3,(H2,43,44)(H,47,51)
InChIKeyMJCDURNYXPKGNY-UHFFFAOYSA-N
MW766.94 g/mol
LogP7.17
Rot. Bonds7

About tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 170088319) has the molecular formula C41H47FN8O4S and a molecular weight of 766.94 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID170088319
Molecular FormulaC41H47FN8O4S
Molecular Weight766.94 g/mol
Exact Mass766.34
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCC(N7CCCCS7(=O)=O)CC6)c5F)nc43)cc2)CCC1
InChIInChI=1S/C41H47FN8O4S/c1-40(2,3)54-39(51)47-41(20-8-21-41)27-12-14-29(15-13-27)50-37(31-10-7-22-44-36(31)43)46-33-17-16-32(45-38(33)50)30-9-6-11-34(35(30)42)48-24-18-28(19-25-48)49-23-4-5-26-55(49,52)53/h6-7,9-17,22,28H,4-5,8,18-21,23-26H2,1-3H3,(H2,43,44)(H,47,51)
InChIKeyMJCDURNYXPKGNY-UHFFFAOYSA-N
XLogP7.17
TPSA148.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 170088319) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCC(N7CCCCS7(=O)=O)CC6)c5F)nc43)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is MJCDURNYXPKGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN8O4S/c1-40(2,3)54-39(51)47-41(20-8-21-41)27-12-14-29(15-13-27)50-37(31-10-7-22-44-36(31)43)46-33-17-16-32(45-38(33)50)30-9-6-11-34(35(30)42)48-24-18-28(19-25-48)49-23-4-5-26-55(49,52)53/h6-7,9-17,22,28H,4-5,8,18-21,23-26H2,1-3H3,(H2,43,44)(H,47,51).
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 766.94 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(1,1-dioxothiazinan-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 170088319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).