tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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

C31H34ClFN6O3 — CID 156829546

IUPACtert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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
SMILESCc1c(-c2cc3ccc(Cl)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4NC(=O)OC(C)(C)C)cc(F)c12
InChIInChI=1S/C31H34ClFN6O3/c1-16-25(23-12-18-8-10-24(32)34-28(18)37(23)13-17-5-6-17)36-39-15-20(11-21(33)27(16)39)29(40)38-14-19-7-9-22(38)26(19)35-30(41)42-31(2,3)4/h8,10-12,15,17,19,22,26H,5-7,9,13-14H2,1-4H3,(H,35,41)/t19?,22?,26-/m1/s1
InChIKeyUPTMPODTUHVVHN-UYSSGXRJSA-N
MW593.10 g/mol
LogP5.99
Rot. Bonds5

About tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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 156829546) has the molecular formula C31H34ClFN6O3 and a molecular weight of 593.10 g/mol. Its IUPAC name is tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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 CID156829546
Molecular FormulaC31H34ClFN6O3
Molecular Weight593.10 g/mol
Exact Mass592.24
IUPAC Nametert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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
SMILESCc1c(-c2cc3ccc(Cl)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4NC(=O)OC(C)(C)C)cc(F)c12
InChIInChI=1S/C31H34ClFN6O3/c1-16-25(23-12-18-8-10-24(32)34-28(18)37(23)13-17-5-6-17)36-39-15-20(11-21(33)27(16)39)29(40)38-14-19-7-9-22(38)26(19)35-30(41)42-31(2,3)4/h8,10-12,15,17,19,22,26H,5-7,9,13-14H2,1-4H3,(H,35,41)/t19?,22?,26-/m1/s1
InChIKeyUPTMPODTUHVVHN-UYSSGXRJSA-N
XLogP5.99
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.10
LogP ≤ 55.99
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]-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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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]-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-[6-chloro-1-(cyclopropylmethyl)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 156829546) is tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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 Cc1c(-c2cc3ccc(Cl)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4NC(=O)OC(C)(C)C)cc(F)c12.
What is the InChIKey of tert-butyl N-[(7R)-2-[2-[6-chloro-1-(cyclopropylmethyl)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 UPTMPODTUHVVHN-UYSSGXRJSA-N. The full InChI is InChI=1S/C31H34ClFN6O3/c1-16-25(23-12-18-8-10-24(32)34-28(18)37(23)13-17-5-6-17)36-39-15-20(11-21(33)27(16)39)29(40)38-14-19-7-9-22(38)26(19)35-30(41)42-31(2,3)4/h8,10-12,15,17,19,22,26H,5-7,9,13-14H2,1-4H3,(H,35,41)/t19?,22?,26-/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]-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-[6-chloro-1-(cyclopropylmethyl)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 593.10 g/mol, XLogP of 5.99, 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]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 156829546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).