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

C31H35ClN6O3 — CID 156829192

IUPACtert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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(Cl)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C31H35ClN6O3/c1-17-22-10-8-21(29(39)37-15-20-7-11-23(37)27(20)34-30(40)41-31(2,3)4)16-38(22)35-26(17)24-13-19-9-12-25(32)33-28(19)36(24)14-18-5-6-18/h8-10,12-13,16,18,20,23,27H,5-7,11,14-15H2,1-4H3,(H,34,40)/t20?,23?,27-/m1/s1
InChIKeyICNAPIXEXUHOJV-LTFVAXTNSA-N
MW575.11 g/mol
LogP5.85
Rot. Bonds5

About tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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 156829192) has the molecular formula C31H35ClN6O3 and a molecular weight of 575.11 g/mol. Its IUPAC name is tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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 CID156829192
Molecular FormulaC31H35ClN6O3
Molecular Weight575.11 g/mol
Exact Mass574.25
IUPAC Nametert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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(Cl)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C31H35ClN6O3/c1-17-22-10-8-21(29(39)37-15-20-7-11-23(37)27(20)34-30(40)41-31(2,3)4)16-38(22)35-26(17)24-13-19-9-12-25(32)33-28(19)36(24)14-18-5-6-18/h8-10,12-13,16,18,20,23,27H,5-7,11,14-15H2,1-4H3,(H,34,40)/t20?,23?,27-/m1/s1
InChIKeyICNAPIXEXUHOJV-LTFVAXTNSA-N
XLogP5.85
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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 156829192) is tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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(Cl)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-[6-chloro-1-(cyclopropylmethyl)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 ICNAPIXEXUHOJV-LTFVAXTNSA-N. The full InChI is InChI=1S/C31H35ClN6O3/c1-17-22-10-8-21(29(39)37-15-20-7-11-23(37)27(20)34-30(40)41-31(2,3)4)16-38(22)35-26(17)24-13-19-9-12-25(32)33-28(19)36(24)14-18-5-6-18/h8-10,12-13,16,18,20,23,27H,5-7,11,14-15H2,1-4H3,(H,34,40)/t20?,23?,27-/m1/s1.
What are the key properties of tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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 575.11 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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 156829192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).