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

C34H39F3N6O4 — CID 156829422

IUPACtert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
SMILESCc1c(-c2cc3ccc(C(C)(O)C(F)(F)F)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C34H39F3N6O4/c1-18-23-11-9-22(30(44)42-16-21-8-12-24(42)28(21)39-31(45)47-32(2,3)4)17-43(23)40-27(18)25-14-20-10-13-26(33(5,46)34(35,36)37)38-29(20)41(25)15-19-6-7-19/h9-11,13-14,17,19,21,24,28,46H,6-8,12,15-16H2,1-5H3,(H,39,45)/t21?,24?,28-,33?/m1/s1
InChIKeyYQKDHPAYYSEZNE-VENLGXQMSA-N
MW652.72 g/mol
LogP5.97
Rot. Bonds6

About tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 156829422) has the molecular formula C34H39F3N6O4 and a molecular weight of 652.72 g/mol. Its IUPAC name is tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
PubChem CID156829422
Molecular FormulaC34H39F3N6O4
Molecular Weight652.72 g/mol
Exact Mass652.30
IUPAC Nametert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
SMILESCc1c(-c2cc3ccc(C(C)(O)C(F)(F)F)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C34H39F3N6O4/c1-18-23-11-9-22(30(44)42-16-21-8-12-24(42)28(21)39-31(45)47-32(2,3)4)17-43(23)40-27(18)25-14-20-10-13-26(33(5,46)34(35,36)37)38-29(20)41(25)15-19-6-7-19/h9-11,13-14,17,19,21,24,28,46H,6-8,12,15-16H2,1-5H3,(H,39,45)/t21?,24?,28-,33?/m1/s1
InChIKeyYQKDHPAYYSEZNE-VENLGXQMSA-N
XLogP5.97
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.72
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 156829422) is tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is Cc1c(-c2cc3ccc(C(C)(O)C(F)(F)F)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4NC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
The InChIKey is YQKDHPAYYSEZNE-VENLGXQMSA-N. The full InChI is InChI=1S/C34H39F3N6O4/c1-18-23-11-9-22(30(44)42-16-21-8-12-24(42)28(21)39-31(45)47-32(2,3)4)17-43(23)40-27(18)25-14-20-10-13-26(33(5,46)34(35,36)37)38-29(20)41(25)15-19-6-7-19/h9-11,13-14,17,19,21,24,28,46H,6-8,12,15-16H2,1-5H3,(H,39,45)/t21?,24?,28-,33?/m1/s1.
What are the key properties of tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 652.72 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 156829422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).