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

C42H47FN8O3 — CID 170088577

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2F)CCC1N1CCCC1=O
InChIInChI=1S/C42H47FN8O3/c1-26-25-49(24-19-33(26)50-23-7-12-35(50)52)34-11-5-9-29(36(34)43)31-17-18-32-39(46-31)51(38(47-32)30-10-6-22-45-37(30)44)28-15-13-27(14-16-28)42(20-8-21-42)48-40(53)54-41(2,3)4/h5-6,9-11,13-18,22,26,33H,7-8,12,19-21,23-25H2,1-4H3,(H2,44,45)(H,48,53)
InChIKeyBECXKKYRUHKQTN-UHFFFAOYSA-N
MW730.89 g/mol
LogP7.61
Rot. Bonds7

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

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 170088577) has the molecular formula C42H47FN8O3 and a molecular weight of 730.89 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID170088577
Molecular FormulaC42H47FN8O3
Molecular Weight730.89 g/mol
Exact Mass730.38
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2F)CCC1N1CCCC1=O
InChIInChI=1S/C42H47FN8O3/c1-26-25-49(24-19-33(26)50-23-7-12-35(50)52)34-11-5-9-29(36(34)43)31-17-18-32-39(46-31)51(38(47-32)30-10-6-22-45-37(30)44)28-15-13-27(14-16-28)42(20-8-21-42)48-40(53)54-41(2,3)4/h5-6,9-11,13-18,22,26,33H,7-8,12,19-21,23-25H2,1-4H3,(H2,44,45)(H,48,53)
InChIKeyBECXKKYRUHKQTN-UHFFFAOYSA-N
XLogP7.61
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.89
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]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-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 170088577) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]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-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]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-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2F)CCC1N1CCCC1=O.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is BECXKKYRUHKQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN8O3/c1-26-25-49(24-19-33(26)50-23-7-12-35(50)52)34-11-5-9-29(36(34)43)31-17-18-32-39(46-31)51(38(47-32)30-10-6-22-45-37(30)44)28-15-13-27(14-16-28)42(20-8-21-42)48-40(53)54-41(2,3)4/h5-6,9-11,13-18,22,26,33H,7-8,12,19-21,23-25H2,1-4H3,(H2,44,45)(H,48,53).
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 730.89 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 170088577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).