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

C36H37F2N7O2 — CID 170087506

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCC(F)(F)C6)c5)nc43)cc2)CCC1
InChIInChI=1S/C36H37F2N7O2/c1-34(2,3)47-33(46)43-35(16-6-17-35)24-10-12-25(13-11-24)45-31(27-9-5-19-40-30(27)39)42-29-15-14-28(41-32(29)45)23-7-4-8-26(21-23)44-20-18-36(37,38)22-44/h4-5,7-15,19,21H,6,16-18,20,22H2,1-3H3,(H2,39,40)(H,43,46)
InChIKeyDMSIMYHZZXBNPF-UHFFFAOYSA-N
MW637.74 g/mol
LogP7.48
Rot. Bonds6

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

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 170087506) has the molecular formula C36H37F2N7O2 and a molecular weight of 637.74 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(3,3-difluoropyrrolidin-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-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID170087506
Molecular FormulaC36H37F2N7O2
Molecular Weight637.74 g/mol
Exact Mass637.30
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCC(F)(F)C6)c5)nc43)cc2)CCC1
InChIInChI=1S/C36H37F2N7O2/c1-34(2,3)47-33(46)43-35(16-6-17-35)24-10-12-25(13-11-24)45-31(27-9-5-19-40-30(27)39)42-29-15-14-28(41-32(29)45)23-7-4-8-26(21-23)44-20-18-36(37,38)22-44/h4-5,7-15,19,21H,6,16-18,20,22H2,1-3H3,(H2,39,40)(H,43,46)
InChIKeyDMSIMYHZZXBNPF-UHFFFAOYSA-N
XLogP7.48
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(3,3-difluoropyrrolidin-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-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 170087506) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(3,3-difluoropyrrolidin-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-[3-(3,3-difluoropyrrolidin-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-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCC(F)(F)C6)c5)nc43)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is DMSIMYHZZXBNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N7O2/c1-34(2,3)47-33(46)43-35(16-6-17-35)24-10-12-25(13-11-24)45-31(27-9-5-19-40-30(27)39)42-29-15-14-28(41-32(29)45)23-7-4-8-26(21-23)44-20-18-36(37,38)22-44/h4-5,7-15,19,21H,6,16-18,20,22H2,1-3H3,(H2,39,40)(H,43,46).
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 637.74 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 170087506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).