tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate

C23H28F2N4O3 — CID 118059467

IUPACtert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate
SMILESCc1onc(NC(=O)OC(C)(C)C)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C23H28F2N4O3/c1-14-19(20(28-32-14)27-21(30)31-22(2,3)4)16-11-18-17(26-12-16)7-10-29(18)13-15-5-8-23(24,25)9-6-15/h7,10-12,15H,5-6,8-9,13H2,1-4H3,(H,27,28,30)
InChIKeyIVZCPLVZQGIELE-UHFFFAOYSA-N
MW446.50 g/mol
LogP6.17
Rot. Bonds4

About tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate

tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate (PubChem CID 118059467) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate
PubChem CID118059467
Molecular FormulaC23H28F2N4O3
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Nametert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate
SMILESCc1onc(NC(=O)OC(C)(C)C)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C23H28F2N4O3/c1-14-19(20(28-32-14)27-21(30)31-22(2,3)4)16-11-18-17(26-12-16)7-10-29(18)13-15-5-8-23(24,25)9-6-15/h7,10-12,15H,5-6,8-9,13H2,1-4H3,(H,27,28,30)
InChIKeyIVZCPLVZQGIELE-UHFFFAOYSA-N
XLogP6.17
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate (CID 118059467) is tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate is Cc1onc(NC(=O)OC(C)(C)C)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate?
The InChIKey is IVZCPLVZQGIELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3/c1-14-19(20(28-32-14)27-21(30)31-22(2,3)4)16-11-18-17(26-12-16)7-10-29(18)13-15-5-8-23(24,25)9-6-15/h7,10-12,15H,5-6,8-9,13H2,1-4H3,(H,27,28,30).
What are the key properties of tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate?
tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate has a molecular weight of 446.50 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-yl]carbamate is sourced from PubChem (CID 118059467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).