tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

C35H42FN7O4 — CID 156829736

IUPACtert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
SMILESCOC1CN(c2ccc3cc(-c4nn5cc(C(=O)N6CC7CCC6[C@@H]7NC(=O)OC(C)(C)C)cc(F)c5c4C)n(CC4CC4)c3n2)C1
InChIInChI=1S/C35H42FN7O4/c1-19-29(27-13-21-9-11-28(40-17-24(18-40)46-5)37-32(21)41(27)14-20-6-7-20)39-43-16-23(12-25(36)31(19)43)33(44)42-15-22-8-10-26(42)30(22)38-34(45)47-35(2,3)4/h9,11-13,16,20,22,24,26,30H,6-8,10,14-15,17-18H2,1-5H3,(H,38,45)/t22?,26?,30-/m1/s1
InChIKeyBJHPPENAPOHUAH-JWJBQAENSA-N
MW643.76 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 156829736) has the molecular formula C35H42FN7O4 and a molecular weight of 643.76 g/mol. Its IUPAC name is tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
PubChem CID156829736
Molecular FormulaC35H42FN7O4
Molecular Weight643.76 g/mol
Exact Mass643.33
IUPAC Nametert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
SMILESCOC1CN(c2ccc3cc(-c4nn5cc(C(=O)N6CC7CCC6[C@@H]7NC(=O)OC(C)(C)C)cc(F)c5c4C)n(CC4CC4)c3n2)C1
InChIInChI=1S/C35H42FN7O4/c1-19-29(27-13-21-9-11-28(40-17-24(18-40)46-5)37-32(21)41(27)14-20-6-7-20)39-43-16-23(12-25(36)31(19)43)33(44)42-15-22-8-10-26(42)30(22)38-34(45)47-35(2,3)4/h9,11-13,16,20,22,24,26,30H,6-8,10,14-15,17-18H2,1-5H3,(H,38,45)/t22?,26?,30-/m1/s1
InChIKeyBJHPPENAPOHUAH-JWJBQAENSA-N
XLogP5.17
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 156829736) is tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is COC1CN(c2ccc3cc(-c4nn5cc(C(=O)N6CC7CCC6[C@@H]7NC(=O)OC(C)(C)C)cc(F)c5c4C)n(CC4CC4)c3n2)C1.
What is the InChIKey of tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
The InChIKey is BJHPPENAPOHUAH-JWJBQAENSA-N. The full InChI is InChI=1S/C35H42FN7O4/c1-19-29(27-13-21-9-11-28(40-17-24(18-40)46-5)37-32(21)41(27)14-20-6-7-20)39-43-16-23(12-25(36)31(19)43)33(44)42-15-22-8-10-26(42)30(22)38-34(45)47-35(2,3)4/h9,11-13,16,20,22,24,26,30H,6-8,10,14-15,17-18H2,1-5H3,(H,38,45)/t22?,26?,30-/m1/s1.
What are the key properties of tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 643.76 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(3-methoxyazetidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 156829736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).